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

C17H25NO — CID 57021969

IUPAC(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCCCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C17H25NO/c1-3-11-18-12(2)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h4-5,10,12-15H,3,6-9,11H2,1-2H3/t12?,13?,14-,15?/m0/s1
InChIKeyISEWSWZZPRMGEG-YFXXHVASSA-N
MW259.39 g/mol
LogP3.55
Rot. Bonds2

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

(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (PubChem CID 57021969) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.

Molecular Properties

Compound Name(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
PubChem CID57021969
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one
SMILESCCCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C
InChIInChI=1S/C17H25NO/c1-3-11-18-12(2)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h4-5,10,12-15H,3,6-9,11H2,1-2H3/t12?,13?,14-,15?/m0/s1
InChIKeyISEWSWZZPRMGEG-YFXXHVASSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.55
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)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The IUPAC name of (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one (CID 57021969) is (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one.
What is the SMILES notation for (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The canonical SMILES for (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is CCCN1C2=CCC3C(=O)CC=CC3[C@@H]2CCC1C.
What is the InChIKey of (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
The InChIKey is ISEWSWZZPRMGEG-YFXXHVASSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-11-18-12(2)7-8-14-13-5-4-6-17(19)15(13)9-10-16(14)18/h4-5,10,12-15H,3,6-9,11H2,1-2H3/t12?,13?,14-,15?/m0/s1.
What are the key properties of (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one?
(10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one has a molecular weight of 259.39 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-3-methyl-4-propyl-1,2,3,6,6a,8,10a,10b-octahydrobenzo[f]quinolin-7-one is sourced from PubChem (CID 57021969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).