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

C22H27N7O — CID 20912470

IUPACN-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C22H27N7O/c30-22(24-14-16-5-4-9-23-13-16)17-7-11-28(12-8-17)20-19-21(26-15-25-20)29-10-3-1-2-6-18(29)27-19/h4-5,9,13,15,17H,1-3,6-8,10-12,14H2,(H,24,30)
InChIKeyZINVXAXYGDDWPS-UHFFFAOYSA-N
MW405.51 g/mol
LogP2.48
Rot. Bonds4

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

N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (PubChem CID 20912470) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
PubChem CID20912470
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC NameN-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
SMILESO=C(NCc1cccnc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1
InChIInChI=1S/C22H27N7O/c30-22(24-14-16-5-4-9-23-13-16)17-7-11-28(12-8-17)20-19-21(26-15-25-20)29-10-3-1-2-6-18(29)27-19/h4-5,9,13,15,17H,1-3,6-8,10-12,14H2,(H,24,30)
InChIKeyZINVXAXYGDDWPS-UHFFFAOYSA-N
XLogP2.48
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(pyridin-3-ylmethyl)-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-benzyl-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-3-carboxamide
CID 20912343
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
N-(pyridin-3-ylmethyl)-7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-amine
CID 20910304
piperidin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 24792081
N-(4-fluorophenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912439
N-(3,4-dimethylphenyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide
CID 20912547
1-(4-methyl-3-oxopyrido[2,3-b]pyrazin-2-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 50781257
1-(2-piperidin-1-ylpyrimidin-5-yl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 53146183
3,4-dihydro-2H-quinolin-1-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912573
morpholin-4-yl-[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidin-4-yl]methanone
CID 20912582
ethyl 4-[[1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 20912523
N-(pyridin-3-ylmethyl)-1-(2,3,5,6-tetrafluoro-4-pyridinyl)piperidine-4-carboxamide
CID 133371811

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The IUPAC name of N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide (CID 20912470) is N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is O=C(NCc1cccnc1)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1.
What is the InChIKey of N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
The InChIKey is ZINVXAXYGDDWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c30-22(24-14-16-5-4-9-23-13-16)17-7-11-28(12-8-17)20-19-21(26-15-25-20)29-10-3-1-2-6-18(29)27-19/h4-5,9,13,15,17H,1-3,6-8,10-12,14H2,(H,24,30).
What are the key properties of N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide?
N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyridin-3-ylmethyl)-1-(7,8,9,10-tetrahydro-6H-purino[9,8-a]azepin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20912470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).