ISDA: 12LG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DCN

IUPAC Name: (1S,3s)-3-(4-{(1R)-1-[(1,4-dihydro-2H-pyrano[3,4-c]quinolin-9-yl)oxy]ethyl}-1H-1,2,3-triazol-1-yl)-1-methylcyclobutan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc2ncc3c(c2cc1OCc1cn(C2CCC2)nn1)CCOC3

InChI: InChI=1S/C19H20N4O2/c1-2-15(3-1)23-10-14(21-22-23)12-25-16-4-5-19-18(8-16)17-6-7-24-11-13(17)9-20-19/h4-5,8-10,15H,1-3,6-7,11-12H2

InChI Key: UYWZWWIBMJSZMM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H24 N4 O3

Molecular weight: 380.440

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1S,3s)-3-(4-{(1R)-1-[(1,4-dihydro-2H-pyrano[3,4-c]quinolin-9-yl)oxy]ethyl}-1H-1,2,3-triazol-1-yl)-1-methylcyclobutan-1-ol
OpenEye OEToolkits	3.1.0.0	3-[4-[(1~{R})-1-(2,4-dihydro-1~{H}-pyrano[3,4-c]quinolin-9-yloxy)ethyl]-1,2,3-triazol-1-yl]-1-methyl-cyclobutan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1(O)CC(C1)n1cc(nn1)C(C)Oc1cc2c3CCOCc3cnc2cc1
InChI	InChI	1.06	InChI=1S/C21H24N4O3/c1-13(20-11-25(24-23-20)15-8-21(2,26)9-15)28-16-3-4-19-18(7-16)17-5-6-27-12-14(17)10-22-19/h3-4,7,10-11,13,15,26H,5-6,8-9,12H2,1-2H3/t13-,15-,21+/m1/s1
InChIKey	InChI	1.06	XGRSNXCHXJRFJS-VWLHBSKXSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Oc1ccc2ncc3COCCc3c2c1)c4cn(nn4)[C@H]5C[C@@](C)(O)C5
SMILES	CACTVS	3.385	C[CH](Oc1ccc2ncc3COCCc3c2c1)c4cn(nn4)[CH]5C[C](C)(O)C5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1cn(nn1)C2CC(C2)(C)O)Oc3ccc4c(c3)c5c(cn4)COCC5
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1cn(nn1)C2CC(C2)(C)O)Oc3ccc4c(c3)c5c(cn4)COCC5