6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

C29H35ClN6O — CID 56962044

IUPAC6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cccc(N2CCCN(C3CCN(Cc4ccccc4Cl)CC3)CC2)n1
InChIInChI=1S/C29H35ClN6O/c30-26-8-2-1-7-24(26)22-34-16-11-25(12-17-34)35-14-5-15-36(19-18-35)28-10-3-9-27(33-28)29(37)32-21-23-6-4-13-31-20-23/h1-4,6-10,13,20,25H,5,11-12,14-19,21-22H2,(H,32,37)
InChIKeyLCBFYYNDRCMLNZ-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.24
Rot. Bonds7

About 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide (PubChem CID 56962044) has the molecular formula C29H35ClN6O and a molecular weight of 519.09 g/mol. Its IUPAC name is 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
PubChem CID56962044
Molecular FormulaC29H35ClN6O
Molecular Weight519.09 g/mol
Exact Mass518.26
IUPAC Name6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
SMILESO=C(NCc1cccnc1)c1cccc(N2CCCN(C3CCN(Cc4ccccc4Cl)CC3)CC2)n1
InChIInChI=1S/C29H35ClN6O/c30-26-8-2-1-7-24(26)22-34-16-11-25(12-17-34)35-14-5-15-36(19-18-35)28-10-3-9-27(33-28)29(37)32-21-23-6-4-13-31-20-23/h1-4,6-10,13,20,25H,5,11-12,14-19,21-22H2,(H,32,37)
InChIKeyLCBFYYNDRCMLNZ-UHFFFAOYSA-N
XLogP4.24
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
CID 167643277
6-[4-(1-cyclopentylpiperidin-4-yl)-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide;6-[4-[1-[(2S)-3,3-difluorobutan-2-yl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide;N-(2,6-dimethyl-4-pyridinyl)-6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]pyridine-2-carboxamide;N-(2,6-dimethyl-4-pyridinyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carboxamide;6-[4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(2-methyl-4-pyridinyl)pyridine-2-carboxamide;N-(2-methyl-4-pyridinyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carboxamide;N-(3-methyl-4-pyridinyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 167563057
6-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122053589
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 42517374
6-[4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl]-5,5-dideuterio-1,4-diazepan-1-yl]-N-pyridin-4-ylpyridine-2-carboxamide
CID 118887247
1-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 3404052
N'-[(2-chlorophenyl)methyl]-N-(pyridin-3-ylmethyl)oxamide
CID 44998655
oxalic acid;1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]azepane
CID 2912313
N-(cyclopropylmethyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 56962097
1-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 134056885
N-(2-fluoroethyl)-6-[4-(1-propan-2-ylpiperidin-4-yl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 56961647
1-[1-(3-chloro-2-pyridinyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 70755941

Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide (CID 56962044) is 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide is O=C(NCc1cccnc1)c1cccc(N2CCCN(C3CCN(Cc4ccccc4Cl)CC3)CC2)n1.
What is the InChIKey of 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide?
The InChIKey is LCBFYYNDRCMLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O/c30-26-8-2-1-7-24(26)22-34-16-11-25(12-17-34)35-14-5-15-36(19-18-35)28-10-3-9-27(33-28)29(37)32-21-23-6-4-13-31-20-23/h1-4,6-10,13,20,25H,5,11-12,14-19,21-22H2,(H,32,37).
What are the key properties of 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide?
6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide has a molecular weight of 519.09 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,4-diazepan-1-yl]-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 56962044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).