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

C24H30N6O — CID 20912407

IUPACN-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCc1cccc(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIInChI=1S/C24H30N6O/c1-17-8-6-10-19(14-17)28(2)24(31)18-9-7-12-29(15-18)22-21-23(26-16-25-22)30-13-5-3-4-11-20(30)27-21/h6,8,10,14,16,18H,3-5,7,9,11-13,15H2,1-2H3
InChIKeyWQAIGXFRMZTPKS-UHFFFAOYSA-N
MW418.55 g/mol
LogP3.74
Rot. Bonds3

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

N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912407) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912407
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCc1cccc(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIInChI=1S/C24H30N6O/c1-17-8-6-10-19(14-17)28(2)24(31)18-9-7-12-29(15-18)22-21-23(26-16-25-22)30-13-5-3-4-11-20(30)27-21/h6,8,10,14,16,18H,3-5,7,9,11-13,15H2,1-2H3
InChIKeyWQAIGXFRMZTPKS-UHFFFAOYSA-N
XLogP3.74
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912350
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-[[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
N-(2-methylphenyl)-N-propyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912397
N-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306
N-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368
(3S)-N-(4-chloro-2-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 92690070
N-(4-chloro-2-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912370
1-[4-[4-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 20912413
N-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912407) is N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is Cc1cccc(N(C)C(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1.
What is the InChIKey of N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is WQAIGXFRMZTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-17-8-6-10-19(14-17)28(2)24(31)18-9-7-12-29(15-18)22-21-23(26-16-25-22)30-13-5-3-4-11-20(30)27-21/h6,8,10,14,16,18H,3-5,7,9,11-13,15H2,1-2H3.
What are the key properties of N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 418.55 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).