ISDA: 4AGQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: P96

IUPAC Name: 2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: C(#Cc1cccc(CN2CCCCC2)c1)CNc1ccccc1

InChI: InChI=1S/C21H24N2/c1-3-12-21(13-4-1)22-14-8-11-19-9-7-10-20(17-19)18-23-15-5-2-6-16-23/h1,3-4,7,9-10,12-13,17,22H,2,5-6,14-16,18H2

InChI Key: SQVKMKXGJLZDHO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H32 I N3 O

Molecular weight: 517.446

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-{[4-(diethylamino)piperidin-1-yl]methyl}-6-iodo-4-[3-(phenylamino)prop-1-yn-1-yl]phenol
OpenEye OEToolkits	1.9.2	2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-iodanyl-4-(3-phenylazanylprop-1-ynyl)phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Ic2c(O)c(cc(C#CCNc1ccccc1)c2)CN3CCC(N(CC)CC)CC3
InChI	InChI	1.03	InChI=1S/C25H32IN3O/c1-3-29(4-2)23-12-15-28(16-13-23)19-21-17-20(18-24(26)25(21)30)9-8-14-27-22-10-6-5-7-11-22/h5-7,10-11,17-18,23,27,30H,3-4,12-16,19H2,1-2H3
InChIKey	InChI	1.03	IZUZDXSTWPMHFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3
SMILES	CACTVS	3.385	CCN(CC)C1CCN(CC1)Cc2cc(cc(I)c2O)C#CCNc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3
SMILES	OpenEye OEToolkits	1.9.2	CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3

Chemical Database Mapping

Database	Reference ID
PubChem	56844250
ZINC	ZINC000095631304