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

C24H30N6O — CID 20912547

IUPACN-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1C
InChIInChI=1S/C24H30N6O/c1-16-7-8-19(14-17(16)2)27-24(31)18-9-12-29(13-10-18)22-21-23(26-15-25-22)30-11-5-3-4-6-20(30)28-21/h7-8,14-15,18H,3-6,9-13H2,1-2H3,(H,27,31)
InChIKeyUGHSXFRCHACNFW-UHFFFAOYSA-N
MW418.55 g/mol
LogP4.02
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912547) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912547
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC NameN-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESCc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1C
InChIInChI=1S/C24H30N6O/c1-16-7-8-19(14-17(16)2)27-24(31)18-9-12-29(13-10-18)22-21-23(26-15-25-22)30-11-5-3-4-6-20(30)28-21/h7-8,14-15,18H,3-6,9-13H2,1-2H3,(H,27,31)
InChIKeyUGHSXFRCHACNFW-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-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912439
ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 20912523
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-[2-(4-methylpiperazin-1-yl)ethyl]-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912538
piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 24792081
N-(2,5-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912350
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
(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-(6-methyl-2-pyridinyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912219

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912547) is N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is Cc1ccc(NC(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is UGHSXFRCHACNFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O/c1-16-7-8-19(14-17(16)2)27-24(31)18-9-12-29(13-10-18)22-21-23(26-15-25-22)30-11-5-3-4-6-20(30)28-21/h7-8,14-15,18H,3-6,9-13H2,1-2H3,(H,27,31).
What are the key properties of N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-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-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).