[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone

C23H32N2O2 — CID 40880014

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C23H32N2O2/c1-17-6-2-5-9-21(17)23(27)24-13-11-19(12-14-24)22(26)25-15-10-18-7-3-4-8-20(18)16-25/h2,5-6,9,18-20H,3-4,7-8,10-16H2,1H3/t18-,20+/m0/s1
InChIKeyUCEOHTCNFKWNQQ-AZUAARDMSA-N
MW368.52 g/mol
LogP3.89
Rot. Bonds2

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone (PubChem CID 40880014) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
PubChem CID40880014
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone
SMILESCc1ccccc1C(=O)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C23H32N2O2/c1-17-6-2-5-9-21(17)23(27)24-13-11-19(12-14-24)22(26)25-15-10-18-7-3-4-8-20(18)16-25/h2,5-6,9,18-20H,3-4,7-8,10-16H2,1H3/t18-,20+/m0/s1
InChIKeyUCEOHTCNFKWNQQ-AZUAARDMSA-N
XLogP3.89
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone (CID 40880014) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone is Cc1ccccc1C(=O)N1CCC(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)CC1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
The InChIKey is UCEOHTCNFKWNQQ-AZUAARDMSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-17-6-2-5-9-21(17)23(27)24-13-11-19(12-14-24)22(26)25-15-10-18-7-3-4-8-20(18)16-25/h2,5-6,9,18-20H,3-4,7-8,10-16H2,1H3/t18-,20+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone has a molecular weight of 368.52 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(2-methylbenzoyl)piperidin-4-yl]methanone is sourced from PubChem (CID 40880014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).