5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one

C22H30N2O3 — CID 54580230

IUPAC5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
SMILESCN1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CCC1=O
InChIInChI=1S/C22H30N2O3/c1-23-15-16(11-12-20(23)25)21(26)24-14-13-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,16,18-19,27H,5-6,9-15H2,1H3/t16?,18-,19+,22-/m1/s1
InChIKeyBNPTZRKICZEZPR-SQWHNCPASA-N
MW370.49 g/mol
LogP2.53
Rot. Bonds2

About 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one

5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one (PubChem CID 54580230) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
PubChem CID54580230
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one
SMILESCN1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CCC1=O
InChIInChI=1S/C22H30N2O3/c1-23-15-16(11-12-20(23)25)21(26)24-14-13-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,16,18-19,27H,5-6,9-15H2,1H3/t16?,18-,19+,22-/m1/s1
InChIKeyBNPTZRKICZEZPR-SQWHNCPASA-N
XLogP2.53
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one (CID 54580230) is 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one is CN1CC(C(=O)N2CC[C@@](O)(c3ccccc3)[C@@H]3CCCC[C@@H]32)CCC1=O.
What is the InChIKey of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one?
The InChIKey is BNPTZRKICZEZPR-SQWHNCPASA-N. The full InChI is InChI=1S/C22H30N2O3/c1-23-15-16(11-12-20(23)25)21(26)24-14-13-22(27,17-7-3-2-4-8-17)18-9-5-6-10-19(18)24/h2-4,7-8,16,18-19,27H,5-6,9-15H2,1H3/t16?,18-,19+,22-/m1/s1.
What are the key properties of 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one?
5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one has a molecular weight of 370.49 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinoline-1-carbonyl]-1-methylpiperidin-2-one is sourced from PubChem (CID 54580230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).