(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide

C23H34N2O2 — CID 15225999

IUPAC(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h6,9,15-17H,7-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t15-,16-,17+,22-,23+/m0/s1
InChIKeyPTIHERVVALFFSR-NLPVSQSESA-N
MW370.54 g/mol
LogP4.08
Rot. Bonds1

About (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide

(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 15225999) has the molecular formula C23H34N2O2 and a molecular weight of 370.54 g/mol. Its IUPAC name is (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide.

Molecular Properties

Compound Name(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID15225999
Molecular FormulaC23H34N2O2
Molecular Weight370.54 g/mol
Exact Mass370.26
IUPAC Name(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h6,9,15-17H,7-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t15-,16-,17+,22-,23+/m0/s1
InChIKeyPTIHERVVALFFSR-NLPVSQSESA-N
XLogP4.08
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide?
The IUPAC name of (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide (CID 15225999) is (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide.
What is the SMILES notation for (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide?
The canonical SMILES for (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide is CC(C)(C)NC(=O)[C@H]1CC[C@H]2C3=CC=C4NC(=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is PTIHERVVALFFSR-NLPVSQSESA-N. The full InChI is InChI=1S/C23H34N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h6,9,15-17H,7-8,10-13H2,1-5H3,(H,24,26)(H,25,27)/t15-,16-,17+,22-,23+/m0/s1.
What are the key properties of (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide?
(1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide has a molecular weight of 370.54 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,6,8,9,9b,10,11-decahydroindeno[5,4-f]quinoline-1-carboxamide is sourced from PubChem (CID 15225999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).