(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

C28H41NO4 — CID 70255676

IUPAC(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1cc(C2C[C@]3(C)[C@H]4CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H41NO4/c1-27-12-7-8-20(27)18-9-10-24-28(2,21(18)11-13-27)16-19(26(30)29(24)3)17-14-22(31-4)25(33-6)23(15-17)32-5/h14-15,18-21,24H,7-13,16H2,1-6H3/t18-,19?,20-,21-,24+,27-,28+/m0/s1
InChIKeyWHUXJYPRYHYBNJ-KZRVQCAGSA-N
MW455.64 g/mol
LogP5.66
Rot. Bonds4

About (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one

(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70255676) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID70255676
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1cc(C2C[C@]3(C)[C@H]4CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3N(C)C2=O)cc(OC)c1OC
InChIInChI=1S/C28H41NO4/c1-27-12-7-8-20(27)18-9-10-24-28(2,21(18)11-13-27)16-19(26(30)29(24)3)17-14-22(31-4)25(33-6)23(15-17)32-5/h14-15,18-21,24H,7-13,16H2,1-6H3/t18-,19?,20-,21-,24+,27-,28+/m0/s1
InChIKeyWHUXJYPRYHYBNJ-KZRVQCAGSA-N
XLogP5.66
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-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,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70255676) is (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is COc1cc(C2C[C@]3(C)[C@H]4CC[C@]5(C)CCC[C@H]5[C@@H]4CC[C@H]3N(C)C2=O)cc(OC)c1OC.
What is the InChIKey of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is WHUXJYPRYHYBNJ-KZRVQCAGSA-N. The full InChI is InChI=1S/C28H41NO4/c1-27-12-7-8-20(27)18-9-10-24-28(2,21(18)11-13-27)16-19(26(30)29(24)3)17-14-22(31-4)25(33-6)23(15-17)32-5/h14-15,18-21,24H,7-13,16H2,1-6H3/t18-,19?,20-,21-,24+,27-,28+/m0/s1.
What are the key properties of (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 455.64 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-8-(3,4,5-trimethoxyphenyl)-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 70255676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).