(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

C23H30N2O2 — CID 14536326

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3ccc[nH]3)CC[C@@H]12
InChIInChI=1S/C23H30N2O2/c1-22-11-9-16-14(5-8-19-23(16,2)12-10-20(26)25-19)15(22)6-7-17(22)21(27)18-4-3-13-24-18/h3-4,10,12-17,19,24H,5-9,11H2,1-2H3,(H,25,26)/t14-,15-,16-,17+,19+,22-,23+/m0/s1
InChIKeyVZUZYJRNXGEFQV-AMLHBDFJSA-N
MW366.50 g/mol
LogP4.11
Rot. Bonds2

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (PubChem CID 14536326) has the molecular formula C23H30N2O2 and a molecular weight of 366.50 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
PubChem CID14536326
Molecular FormulaC23H30N2O2
Molecular Weight366.50 g/mol
Exact Mass366.23
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3ccc[nH]3)CC[C@@H]12
InChIInChI=1S/C23H30N2O2/c1-22-11-9-16-14(5-8-19-23(16,2)12-10-20(26)25-19)15(22)6-7-17(22)21(27)18-4-3-13-24-18/h3-4,10,12-17,19,24H,5-9,11H2,1-2H3,(H,25,26)/t14-,15-,16-,17+,19+,22-,23+/m0/s1
InChIKeyVZUZYJRNXGEFQV-AMLHBDFJSA-N
XLogP4.11
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one (CID 14536326) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)c3ccc[nH]3)CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
The InChIKey is VZUZYJRNXGEFQV-AMLHBDFJSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-22-11-9-16-14(5-8-19-23(16,2)12-10-20(26)25-19)15(22)6-7-17(22)21(27)18-4-3-13-24-18/h3-4,10,12-17,19,24H,5-9,11H2,1-2H3,(H,25,26)/t14-,15-,16-,17+,19+,22-,23+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one has a molecular weight of 366.50 g/mol, XLogP of 4.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-9a,11a-dimethyl-1-(1H-pyrrole-2-carbonyl)-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinolin-7-one is sourced from PubChem (CID 14536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).