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

C28H41NO4 — CID 70274258

IUPAC(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1ccc(CN2C(=O)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4[C@@H](C)C[C@@H]23)c(OC)c1
InChIInChI=1S/C28H41NO4/c1-17-14-23-27(2,21-10-12-28(3)20(26(17)21)8-9-24(28)30)13-11-25(31)29(23)16-18-6-7-19(32-4)15-22(18)33-5/h6-7,15,17,20-21,23-24,26,30H,8-14,16H2,1-5H3/t17-,20-,21-,23+,24-,26-,27+,28-/m0/s1
InChIKeyCZXYKUFPZLJULV-JOKHUGMKSA-N
MW455.64 g/mol
LogP5.04
Rot. Bonds4

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

(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 70274258) has the molecular formula C28H41NO4 and a molecular weight of 455.64 g/mol. Its IUPAC name is (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID70274258
Molecular FormulaC28H41NO4
Molecular Weight455.64 g/mol
Exact Mass455.30
IUPAC Name(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1ccc(CN2C(=O)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4[C@@H](C)C[C@@H]23)c(OC)c1
InChIInChI=1S/C28H41NO4/c1-17-14-23-27(2,21-10-12-28(3)20(26(17)21)8-9-24(28)30)13-11-25(31)29(23)16-18-6-7-19(32-4)15-22(18)33-5/h6-7,15,17,20-21,23-24,26,30H,8-14,16H2,1-5H3/t17-,20-,21-,23+,24-,26-,27+,28-/m0/s1
InChIKeyCZXYKUFPZLJULV-JOKHUGMKSA-N
XLogP5.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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 (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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 (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one (CID 70274258) is (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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 (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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 (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one is COc1ccc(CN2C(=O)CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](O)CC[C@H]5[C@@H]4[C@@H](C)C[C@@H]23)c(OC)c1.
What is the InChIKey of (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is CZXYKUFPZLJULV-JOKHUGMKSA-N. The full InChI is InChI=1S/C28H41NO4/c1-17-14-23-27(2,21-10-12-28(3)20(26(17)21)8-9-24(28)30)13-11-25(31)29(23)16-18-6-7-19(32-4)15-22(18)33-5/h6-7,15,17,20-21,23-24,26,30H,8-14,16H2,1-5H3/t17-,20-,21-,23+,24-,26-,27+,28-/m0/s1.
What are the key properties of (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinolin-7-one?
(1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bR,4S,5aR,9aR,9bS,11aS)-6-[(2,4-dimethoxyphenyl)methyl]-1-hydroxy-4,9a,11a-trimethyl-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 70274258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).