(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

C29H36N2O2S2 — CID 67750555

IUPAC(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(Cc3cccs3)c3cccs3)CC[C@@H]12
InChIInChI=1S/C29H36N2O2S2/c1-28-13-11-21-19(7-10-25-29(21,2)14-12-26(32)31-25)20(28)8-9-22(28)27(33)30-23(24-6-4-16-35-24)17-18-5-3-15-34-18/h3-6,12,14-16,19-23,25H,7-11,13,17H2,1-2H3,(H,30,33)(H,31,32)/t19-,20-,21-,22+,23?,25+,28-,29+/m0/s1
InChIKeyMPDMANSLOBADQJ-FRLLMHSBSA-N
MW508.75 g/mol
LogP6.12
Rot. Bonds5

About (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 67750555) has the molecular formula C29H36N2O2S2 and a molecular weight of 508.75 g/mol. Its IUPAC name is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID67750555
Molecular FormulaC29H36N2O2S2
Molecular Weight508.75 g/mol
Exact Mass508.22
IUPAC Name(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESC[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(Cc3cccs3)c3cccs3)CC[C@@H]12
InChIInChI=1S/C29H36N2O2S2/c1-28-13-11-21-19(7-10-25-29(21,2)14-12-26(32)31-25)20(28)8-9-22(28)27(33)30-23(24-6-4-16-35-24)17-18-5-3-15-34-18/h3-6,12,14-16,19-23,25H,7-11,13,17H2,1-2H3,(H,30,33)(H,31,32)/t19-,20-,21-,22+,23?,25+,28-,29+/m0/s1
InChIKeyMPDMANSLOBADQJ-FRLLMHSBSA-N
XLogP6.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 67750555) is (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(Cc3cccs3)c3cccs3)CC[C@@H]12.
What is the InChIKey of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is MPDMANSLOBADQJ-FRLLMHSBSA-N. The full InChI is InChI=1S/C29H36N2O2S2/c1-28-13-11-21-19(7-10-25-29(21,2)14-12-26(32)31-25)20(28)8-9-22(28)27(33)30-23(24-6-4-16-35-24)17-18-5-3-15-34-18/h3-6,12,14-16,19-23,25H,7-11,13,17H2,1-2H3,(H,30,33)(H,31,32)/t19-,20-,21-,22+,23?,25+,28-,29+/m0/s1.
What are the key properties of (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 508.75 g/mol, XLogP of 6.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,2-dithiophen-2-ylethyl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 67750555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).