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

C22H25ClN6O — CID 20912300

IUPACN-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C22H25ClN6O/c23-16-7-9-17(10-8-16)26-22(30)15-5-4-11-28(13-15)20-19-21(25-14-24-20)29-12-3-1-2-6-18(29)27-19/h7-10,14-15H,1-6,11-13H2,(H,26,30)
InChIKeyQTDHFMBDIJSUNI-UHFFFAOYSA-N
MW424.94 g/mol
LogP4.06
Rot. Bonds3

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

N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (PubChem CID 20912300) has the molecular formula C22H25ClN6O and a molecular weight of 424.94 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
PubChem CID20912300
Molecular FormulaC22H25ClN6O
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC NameN-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1
InChIInChI=1S/C22H25ClN6O/c23-16-7-9-17(10-8-16)26-22(30)15-5-4-11-28(13-15)20-19-21(25-14-24-20)29-12-3-1-2-6-18(29)27-19/h7-10,14-15H,1-6,11-13H2,(H,26,30)
InChIKeyQTDHFMBDIJSUNI-UHFFFAOYSA-N
XLogP4.06
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(4-piperidin-1-ylsulfonylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912314
(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-(3-acetylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912306
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-(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-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912439
N-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
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-(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-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide (CID 20912300) is N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is O=C(Nc1ccc(Cl)cc1)C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1.
What is the InChIKey of N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
The InChIKey is QTDHFMBDIJSUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN6O/c23-16-7-9-17(10-8-16)26-22(30)15-5-4-11-28(13-15)20-19-21(25-14-24-20)29-12-3-1-2-6-18(29)27-19/h7-10,14-15H,1-6,11-13H2,(H,26,30).
What are the key properties of N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide?
N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide has a molecular weight of 424.94 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20912300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).