ISDA: 10NK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1C6W

IUPAC Name: 1,1,1-triphenyl-N-[(pyridin-3-yl)methyl]methanamine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C(NCc2cccnc2)(c2ccccc2)c2ccccc2)cc1

InChI: InChI=1S/C25H22N2/c1-4-12-22(13-5-1)25(23-14-6-2-7-15-23,24-16-8-3-9-17-24)27-20-21-11-10-18-26-19-21/h1-19,27H,20H2

InChI Key: PQFNWDHABGBCHB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H22 N2

Molecular weight: 350.456

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1,1,1-triphenyl-N-[(pyridin-3-yl)methyl]methanamine
OpenEye OEToolkits	3.1.0.0	1,1,1-triphenyl-~{N}-(pyridin-3-ylmethyl)methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	N(Cc1cccnc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C25H22N2/c1-4-12-22(13-5-1)25(23-14-6-2-7-15-23,24-16-8-3-9-17-24)27-20-21-11-10-18-26-19-21/h1-19,27H,20H2
InChIKey	InChI	1.06	PQFNWDHABGBCHB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(NC(c1ccccc1)(c2ccccc2)c3ccccc3)c4cccnc4
SMILES	CACTVS	3.385	C(NC(c1ccccc1)(c2ccccc2)c3ccccc3)c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(c2ccccc2)(c3ccccc3)NCc4cccnc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C(c2ccccc2)(c3ccccc3)NCc4cccnc4