(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

C25H32N2O2 — CID 10126599

IUPAC(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
InChIKeyUMXDCWKYQFLOJM-NUPZHGKZSA-N
MW392.54 g/mol
LogP4.08
Rot. Bonds1

About (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one

(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (PubChem CID 10126599) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
PubChem CID10126599
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Name(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one
SMILESCN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccnc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIInChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1
InChIKeyUMXDCWKYQFLOJM-NUPZHGKZSA-N
XLogP4.08
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one (CID 10126599) is (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5cccnc5)C[C@H]4[C@@H]3CC[C@@H]12.
What is the InChIKey of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is UMXDCWKYQFLOJM-NUPZHGKZSA-N. The full InChI is InChI=1S/C25H32N2O2/c1-24-11-9-22(28)27(3)21(24)7-6-18-19(24)8-10-25(2)20(18)14-17(23(25)29)13-16-5-4-12-26-15-16/h4-5,9,11-13,15,18-21,23,29H,6-8,10,14H2,1-3H3/b17-13+/t18-,19+,20+,21-,23+,24-,25+/m1/s1.
What are the key properties of (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one?
(1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 392.54 g/mol, XLogP of 4.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,3aS,3bR,5aR,9aR,9bS,11aS)-1-hydroxy-6,9a,11a-trimethyl-2-(pyridin-3-ylmethylidene)-1,3,3a,3b,4,5,5a,9b,10,11-decahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 10126599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).