(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C25H33N3O2 — CID 69300527

IUPAC(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCc1ncc(C=C2C[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]3(C)C=CC(=O)N(C)C23)cn1
InChIInChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-18-19-5-6-21(29)24(19,2)9-7-20(18)25(3)10-8-22(30)28(4)23(17)25/h8,10-11,13-14,18-21,23,29H,5-7,9,12H2,1-4H3/t18-,19-,20+,21?,23?,24-,25+/m0/s1
InChIKeyMXVUWASCKRGIAO-OULYTQEYSA-N
MW407.56 g/mol
LogP3.78
Rot. Bonds1

About (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 69300527) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID69300527
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCc1ncc(C=C2C[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]3(C)C=CC(=O)N(C)C23)cn1
InChIInChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-18-19-5-6-21(29)24(19,2)9-7-20(18)25(3)10-8-22(30)28(4)23(17)25/h8,10-11,13-14,18-21,23,29H,5-7,9,12H2,1-4H3/t18-,19-,20+,21?,23?,24-,25+/m0/s1
InChIKeyMXVUWASCKRGIAO-OULYTQEYSA-N
XLogP3.78
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Related Compounds

(1S,3aS,3bR,5E,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 69302313
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyrimidin-5-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10287415
(3aS,3bS,5aR,9aR,9bS,11aS)-5-[(3-fluorophenyl)methylidene]-6,9a,11a-trimethyl-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 69302281
(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22790888
17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 579094
(3aS,3bR,9aR,9bR,11aS)-2-[(3,4-dimethoxyphenyl)methylidene]-1-hydroxy-6,9a,11a-trimethyl-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 68979851
N-[(1S,3aS,3bS,5aR,9aR,9bS,11aS)-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]-4-bromobutanamide
CID 11259491
(3S,5R,8S,9S,10S,13S,14S,17S)-3,4,17-trihydroxy-13-methyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
CID 11695733
(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-ol
CID 154279412
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-[[3-(trifluoromethyl)phenyl]methylidene]-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
CID 10238573
2-[(1R,9aR,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-pyrazin-2-ylacetamide
CID 11201022
(8R,9R,10S,13S,14S)-17-hydroxy-2,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57495132

Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 69300527) is (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is Cc1ncc(C=C2C[C@@H]3[C@@H](CC[C@]4(C)C(O)CC[C@@H]34)[C@@]3(C)C=CC(=O)N(C)C23)cn1.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is MXVUWASCKRGIAO-OULYTQEYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-15-26-13-16(14-27-15)11-17-12-18-19-5-6-21(29)24(19,2)9-7-20(18)25(3)10-8-22(30)28(4)23(17)25/h8,10-11,13-14,18-21,23,29H,5-7,9,12H2,1-4H3/t18-,19-,20+,21?,23?,24-,25+/m0/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 407.56 g/mol, XLogP of 3.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-1-hydroxy-6,9a,11a-trimethyl-5-[(2-methylpyrimidin-5-yl)methylidene]-1,2,3,3a,3b,4,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 69300527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).