[(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

C31H43N3O — CID 92998327

IUPAC[(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
SMILESCc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(C2CCN(Cc3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C31H43N3O/c1-22(2)25-11-9-24(10-12-25)20-33-17-14-27(15-18-33)30-29(13-8-23(3)32-30)31(35)34-19-16-26-6-4-5-7-28(26)21-34/h8-13,22,26-28H,4-7,14-21H2,1-3H3/t26-,28-/m0/s1
InChIKeyULQRWVGYHWJEHD-XCZPVHLTSA-N
MW473.71 g/mol
LogP6.55
Rot. Bonds5

About [(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

[(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 (PubChem CID 92998327) has the molecular formula C31H43N3O and a molecular weight of 473.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92998327
Molecular FormulaC31H43N3O
Molecular Weight473.71 g/mol
Exact Mass473.34
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(C2CCN(Cc3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C31H43N3O/c1-22(2)25-11-9-24(10-12-25)20-33-17-14-27(15-18-33)30-29(13-8-23(3)32-30)31(35)34-19-16-26-6-4-5-7-28(26)21-34/h8-13,22,26-28H,4-7,14-21H2,1-3H3/t26-,28-/m0/s1
InChIKeyULQRWVGYHWJEHD-XCZPVHLTSA-N
XLogP6.55
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.71
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[6-methyl-2-[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 92998330
[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-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-6-methyl-2-pyridinyl]-N-phenylpiperidine-1-carboxamide
CID 42867446
[(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
(2-chloro-6-methyl-3-pyridinyl)-(4-cyclopentylpiperidin-1-yl)methanone
CID 154856557
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 92998769
(4-cyclopentylpiperazin-1-yl)-[2-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 42867590
6-methyl-N-(2-methylpropyl)-2-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 46044811
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 42868305
(4-chlorophenyl)-[4-[6-methyl-3-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-1-yl]methanone
CID 42852078

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c(C2CCN(Cc3ccc(C(C)C)cc3)CC2)n1.
What is the InChIKey of [(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?
The InChIKey is ULQRWVGYHWJEHD-XCZPVHLTSA-N. The full InChI is InChI=1S/C31H43N3O/c1-22(2)25-11-9-24(10-12-25)20-33-17-14-27(15-18-33)30-29(13-8-23(3)32-30)31(35)34-19-16-26-6-4-5-7-28(26)21-34/h8-13,22,26-28H,4-7,14-21H2,1-3H3/t26-,28-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.71 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92998327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).