(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

C24H39NO — CID 18660651

IUPAC(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCCCCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3[C@@H](C)C[C@@H]12
InChIInChI=1S/C24H39NO/c1-5-6-7-15-25-20-16-17(2)22-18-9-8-12-23(18,3)13-10-19(22)24(20,4)14-11-21(25)26/h11,14,17-20,22H,5-10,12-13,15-16H2,1-4H3/t17-,18-,19-,20+,22-,23-,24+/m0/s1
InChIKeyFIPGEMWPNUGJMG-ZORPKWTQSA-N
MW357.58 g/mol
LogP5.82
Rot. Bonds4

About (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 18660651) has the molecular formula C24H39NO and a molecular weight of 357.58 g/mol. Its IUPAC name is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID18660651
Molecular FormulaC24H39NO
Molecular Weight357.58 g/mol
Exact Mass357.30
IUPAC Name(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCCCCCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3[C@@H](C)C[C@@H]12
InChIInChI=1S/C24H39NO/c1-5-6-7-15-25-20-16-17(2)22-18-9-8-12-23(18,3)13-10-19(22)24(20,4)14-11-21(25)26/h11,14,17-20,22H,5-10,12-13,15-16H2,1-4H3/t17-,18-,19-,20+,22-,23-,24+/m0/s1
InChIKeyFIPGEMWPNUGJMG-ZORPKWTQSA-N
XLogP5.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 18660651) is (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is CCCCCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)CCC[C@H]4[C@@H]3[C@@H](C)C[C@@H]12.
What is the InChIKey of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is FIPGEMWPNUGJMG-ZORPKWTQSA-N. The full InChI is InChI=1S/C24H39NO/c1-5-6-7-15-25-20-16-17(2)22-18-9-8-12-23(18,3)13-10-19(22)24(20,4)14-11-21(25)26/h11,14,17-20,22H,5-10,12-13,15-16H2,1-4H3/t17-,18-,19-,20+,22-,23-,24+/m0/s1.
What are the key properties of (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 357.58 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,4S,5aR,9aR,9bS,11aS)-4,9a,11a-trimethyl-6-pentyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 18660651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).