4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide

C28H36N4O2 — CID 42867446

IUPAC4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)c(C2CCN(C(=O)Nc3ccccc3)CC2)n1
InChIInChI=1S/C28H36N4O2/c1-20-11-12-25(27(33)32-18-13-21-7-5-6-8-23(21)19-32)26(29-20)22-14-16-31(17-15-22)28(34)30-24-9-3-2-4-10-24/h2-4,9-12,21-23H,5-8,13-19H2,1H3,(H,30,34)
InChIKeyYCMJGGOBAHHSFD-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.45
Rot. Bonds3

About 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide

4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 42867446) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
PubChem CID42867446
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)c(C2CCN(C(=O)Nc3ccccc3)CC2)n1
InChIInChI=1S/C28H36N4O2/c1-20-11-12-25(27(33)32-18-13-21-7-5-6-8-23(21)19-32)26(29-20)22-14-16-31(17-15-22)28(34)30-24-9-3-2-4-10-24/h2-4,9-12,21-23H,5-8,13-19H2,1H3,(H,30,34)
InChIKeyYCMJGGOBAHHSFD-UHFFFAOYSA-N
XLogP5.45
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide with MolForge

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Related Compounds

[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 42868099
4-[3-(1,3-dihydroisoindole-2-carbonyl)-6-methyl-2-pyridinyl]-N-(4-methylsulfanylphenyl)piperidine-1-carboxamide
CID 5196870
[(3S,4S)-3-cyclopentyl-4-hydroxypiperidin-1-yl]-(2-cyclopropyl-6-methyl-3-pyridinyl)methanone
CID 164629456
[4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 46068533
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998327
2-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-6-methyl-N-phenylpyridine-3-carboxamide
CID 46044675
ethyl 4-[6-methyl-2-[1-[2-(phenylcarbamoylamino)acetyl]piperidin-4-yl]pyridine-3-carbonyl]piperazine-1-carboxylate
CID 5156642
1-[4-[2-[1-(benzenesulfonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 42867461
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-[1-(phenylcarbamoyl)piperidin-4-yl]pyridine-3-carboxamide
CID 42867402
(2-chloro-6-methyl-3-pyridinyl)-(4-cyclopentylpiperidin-1-yl)methanone
CID 154856557
cyclopentyl-[4-[6-methyl-3-(4-piperidin-1-ylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42867399
4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-ethylpiperidine-1-carboxamide
CID 46044922

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide (CID 42867446) is 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide is Cc1ccc(C(=O)N2CCC3CCCCC3C2)c(C2CCN(C(=O)Nc3ccccc3)CC2)n1.
What is the InChIKey of 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is YCMJGGOBAHHSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-20-11-12-25(27(33)32-18-13-21-7-5-6-8-23(21)19-32)26(29-20)22-14-16-31(17-15-22)28(34)30-24-9-3-2-4-10-24/h2-4,9-12,21-23H,5-8,13-19H2,1H3,(H,30,34).
What are the key properties of 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide?
4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 42867446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).