N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C30H41N7O — CID 20912276

IUPACN-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCc1cccc(CN2CCC(CNC(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1
InChIInChI=1S/C30H41N7O/c1-22-7-5-8-24(17-22)19-35-15-11-23(12-16-35)18-31-30(38)25-9-6-13-36(20-25)28-27-29(33-21-32-28)37-14-4-2-3-10-26(37)34-27/h5,7-8,17,21,23,25H,2-4,6,9-16,18-20H2,1H3,(H,31,38)
InChIKeyNAAXKIVQSZDCPH-UHFFFAOYSA-N
MW515.71 g/mol
LogP4.11
Rot. Bonds6

About N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912276) has the molecular formula C30H41N7O and a molecular weight of 515.71 g/mol. Its IUPAC name is N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912276
Molecular FormulaC30H41N7O
Molecular Weight515.71 g/mol
Exact Mass515.34
IUPAC NameN-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCc1cccc(CN2CCC(CNC(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1
InChIInChI=1S/C30H41N7O/c1-22-7-5-8-24(17-22)19-35-15-11-23(12-16-35)18-31-30(38)25-9-6-13-36(20-25)28-27-29(33-21-32-28)37-14-4-2-3-10-26(37)34-27/h5,7-8,17,21,23,25H,2-4,6,9-16,18-20H2,1H3,(H,31,38)
InChIKeyNAAXKIVQSZDCPH-UHFFFAOYSA-N
XLogP4.11
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.71
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide with MolForge

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Related Compounds

N-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912362
N-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912350
N-(4-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912284
N-[(2-ethoxyphenyl)methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912267
N-(6-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912219
N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912407
N-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306
N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912264
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 92690049
(4-benzylpiperidin-1-yl)-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-3-yl]methanone
CID 20912384
N-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912276) is N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is Cc1cccc(CN2CCC(CNC(=O)C3CCCN(c4ncnc5c4nc4n5CCCCC4)C3)CC2)c1.
What is the InChIKey of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is NAAXKIVQSZDCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O/c1-22-7-5-8-24(17-22)19-35-15-11-23(12-16-35)18-31-30(38)25-9-6-13-36(20-25)28-27-29(33-21-32-28)37-14-4-2-3-10-26(37)34-27/h5,7-8,17,21,23,25H,2-4,6,9-16,18-20H2,1H3,(H,31,38).
What are the key properties of N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 515.71 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).