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

C30H41NO3 — CID 57012394

IUPAC(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1cccc(OC)c1C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H41NO3/c1-19(18-21-25(33-5)8-7-9-26(21)34-6)22-11-12-23-20-10-13-27-30(3,17-15-28(32)31(27)4)24(20)14-16-29(22,23)2/h7-9,15,17-18,20,22-24,27H,10-14,16H2,1-6H3/t20-,22+,23-,24-,27+,29+,30+/m0/s1
InChIKeyPDLXAKHAODQLHS-XYZMEPAZSA-N
MW463.66 g/mol
LogP6.36
Rot. Bonds4

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

(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (PubChem CID 57012394) has the molecular formula C30H41NO3 and a molecular weight of 463.66 g/mol. Its IUPAC name is (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
PubChem CID57012394
Molecular FormulaC30H41NO3
Molecular Weight463.66 g/mol
Exact Mass463.31
IUPAC Name(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
SMILESCOc1cccc(OC)c1C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H41NO3/c1-19(18-21-25(33-5)8-7-9-26(21)34-6)22-11-12-23-20-10-13-27-30(3,17-15-28(32)31(27)4)24(20)14-16-29(22,23)2/h7-9,15,17-18,20,22-24,27H,10-14,16H2,1-6H3/t20-,22+,23-,24-,27+,29+,30+/m0/s1
InChIKeyPDLXAKHAODQLHS-XYZMEPAZSA-N
XLogP6.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.66
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-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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Related Compounds

(3aS,3bS,9aR,9bR,11aS)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69354476
N,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 22953163
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-[(3-methoxyphenyl)methyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 10114859
(1S,3aS,3bS,9aR,9bS,11aS)-6,9a,11a-trimethyl-1-(3-methylbutanoyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 118718208
(3aS,3bS,9aR,9bR,11aS)-1-[4-(hydroxymethyl)benzoyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 57064728
2-[4-[(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbonyl]phenyl]acetic acid
CID 57137061
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-N-(2-methylpropyl)-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 57033704
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-1-[2-[2-(1,1-difluoroethyl)phenyl]acetyl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 167609098
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,1-diphenylethyl)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750674
(3aS,3bS,9aR,9bR,11aS)-6,9a,11a-trimethyl-7-oxo-N-(1-phenylethyl)-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 91387992
2-[(1R,3aS,3bS,5aR,9aR,9bS,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 68669356
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-N,N'-diphenyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carbohydrazide
CID 67750880

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The IUPAC name of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one (CID 57012394) is (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-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 (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is COc1cccc(OC)c1C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)C=C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
The InChIKey is PDLXAKHAODQLHS-XYZMEPAZSA-N. The full InChI is InChI=1S/C30H41NO3/c1-19(18-21-25(33-5)8-7-9-26(21)34-6)22-11-12-23-20-10-13-27-30(3,17-15-28(32)31(27)4)24(20)14-16-29(22,23)2/h7-9,15,17-18,20,22-24,27H,10-14,16H2,1-6H3/t20-,22+,23-,24-,27+,29+,30+/m0/s1.
What are the key properties of (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one?
(1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one has a molecular weight of 463.66 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aS,3bS,5aR,9aR,9bS,11aS)-1-[1-(2,6-dimethoxyphenyl)prop-1-en-2-yl]-6,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 57012394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).