[(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

C31H43N3O — CID 92998330

IUPAC[(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
SMILESCc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(C2CCN(Cc3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C31H43N3O/c1-22(2)25-13-11-24(12-14-25)21-33-19-16-27(17-20-33)30-28(15-10-23(3)32-30)31(35)34-18-6-8-26-7-4-5-9-29(26)34/h10-15,22,26-27,29H,4-9,16-21H2,1-3H3/t26-,29-/m0/s1
InChIKeyZPEPETZSKKWWOK-WNJJXGMVSA-N
MW473.71 g/mol
LogP6.69
Rot. Bonds5

About [(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

[(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 (PubChem CID 92998330) has the molecular formula C31H43N3O and a molecular weight of 473.71 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID92998330
Molecular FormulaC31H43N3O
Molecular Weight473.71 g/mol
Exact Mass473.34
IUPAC Name[(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
SMILESCc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(C2CCN(Cc3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C31H43N3O/c1-22(2)25-13-11-24(12-14-25)21-33-19-16-27(17-20-33)30-28(15-10-23(3)32-30)31(35)34-18-6-8-26-7-4-5-9-29(26)34/h10-15,22,26-27,29H,4-9,16-21H2,1-3H3/t26-,29-/m0/s1
InChIKeyZPEPETZSKKWWOK-WNJJXGMVSA-N
XLogP6.69
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 ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]methanone
CID 42868305
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[1-methyl-5-(4-propan-2-ylphenyl)pyrazol-4-yl]methanone
CID 58724634
1-[(4-propan-2-ylphenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 58659517
2-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-cyclohexyl-N,6-dimethylpyridine-3-carboxamide
CID 42868312
2-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-6-methyl-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 46069186
[(3S,4S)-3-cyclopentyl-4-hydroxypiperidin-1-yl]-(2-cyclopropyl-6-methyl-3-pyridinyl)methanone
CID 164629456
(4-cyclopentylpiperazin-1-yl)-[2-[1-[(2-hydroxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]methanone
CID 42867590
[2-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-6-methyl-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 42852196
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(5-chloro-2-hydroxyphenyl)methanone
CID 43422698
1-[(4-propan-2-ylphenyl)methyl]azetidine
CID 58279197

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c(C2CCN(Cc3ccc(C(C)C)cc3)CC2)n1.
What is the InChIKey of [(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?
The InChIKey is ZPEPETZSKKWWOK-WNJJXGMVSA-N. The full InChI is InChI=1S/C31H43N3O/c1-22(2)25-13-11-24(12-14-25)21-33-19-16-27(17-20-33)30-28(15-10-23(3)32-30)31(35)34-18-6-8-26-7-4-5-9-29(26)34/h10-15,22,26-27,29H,4-9,16-21H2,1-3H3/t26-,29-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 473.71 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 92998330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).