N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

C24H30N6O — CID 20912350

IUPACN-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIInChI=1S/C24H30N6O/c1-16-9-10-17(2)19(13-16)27-24(31)18-7-6-11-29(14-18)22-21-23(26-15-25-22)30-12-5-3-4-8-20(30)28-21/h9-10,13,15,18H,3-8,11-12,14H2,1-2H3,(H,27,31)
InChIKeyATBMTEJCVSJUJS-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.02
Rot. Bonds3

About N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide

N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912350) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912350
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1
InChIInChI=1S/C24H30N6O/c1-16-9-10-17(2)19(13-16)27-24(31)18-7-6-11-29(14-18)22-21-23(26-15-25-22)30-12-5-3-4-8-20(30)28-21/h9-10,13,15,18H,3-8,11-12,14H2,1-2H3,(H,27,31)
InChIKeyATBMTEJCVSJUJS-UHFFFAOYSA-N
XLogP4.02
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,5-dimethylphenyl)-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

(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
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-(3-chloro-4-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912368
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-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912300
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-methyl-N-(3-methylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912407
N-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912314
N-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
N-(3-ethoxypropyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912264

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912350) is N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is Cc1ccc(C)c(NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is ATBMTEJCVSJUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-16-9-10-17(2)19(13-16)27-24(31)18-7-6-11-29(14-18)22-21-23(26-15-25-22)30-12-5-3-4-8-20(30)28-21/h9-10,13,15,18H,3-8,11-12,14H2,1-2H3,(H,27,31).
What are the key properties of N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-(2,5-dimethylphenyl)-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 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).