(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one

C21H31NO — CID 57304816

IUPAC(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCC1CCCC1
InChIInChI=1S/C21H31NO/c1-15-9-10-18-17-7-4-8-21(23)19(17)11-12-20(18)22(15)14-13-16-5-2-3-6-16/h4,7,12,15-19H,2-3,5-6,8-11,13-14H2,1H3/t15?,17?,18-,19?/m0/s1
InChIKeyBDVXIWINFRWGLO-BNQPFWKLSA-N
MW313.49 g/mol
LogP4.72
Rot. Bonds3

About (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one

(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 57304816) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID57304816
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCC1CCCC1
InChIInChI=1S/C21H31NO/c1-15-9-10-18-17-7-4-8-21(23)19(17)11-12-20(18)22(15)14-13-16-5-2-3-6-16/h4,7,12,15-19H,2-3,5-6,8-11,13-14H2,1H3/t15?,17?,18-,19?/m0/s1
InChIKeyBDVXIWINFRWGLO-BNQPFWKLSA-N
XLogP4.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 57304816) is (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is CC1CC[C@@H]2C(=CCC3C(=O)CC=CC32)N1CCC1CCCC1.
What is the InChIKey of (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is BDVXIWINFRWGLO-BNQPFWKLSA-N. The full InChI is InChI=1S/C21H31NO/c1-15-9-10-18-17-7-4-8-21(23)19(17)11-12-20(18)22(15)14-13-16-5-2-3-6-16/h4,7,12,15-19H,2-3,5-6,8-11,13-14H2,1H3/t15?,17?,18-,19?/m0/s1.
What are the key properties of (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 313.49 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-4-(2-cyclopentylethyl)-3-methyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 57304816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).