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

C29H34N2O2 — CID 10049013

IUPAC(9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc4ccccc34)CCC12
InChIInChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23?,25?,28-,29+/m0/s1
InChIKeyXOIXQAQAVFEYCG-BDDLEYSBSA-N
MW442.60 g/mol
LogP5.69
Rot. Bonds2

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

(9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (PubChem CID 10049013) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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(9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
PubChem CID10049013
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name(9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc4ccccc34)CCC12
InChIInChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23?,25?,28-,29+/m0/s1
InChIKeyXOIXQAQAVFEYCG-BDDLEYSBSA-N
XLogP5.69
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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 (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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 (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide (CID 10049013) is (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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 (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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 (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc4ccccc34)CCC12.
What is the InChIKey of (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
The InChIKey is XOIXQAQAVFEYCG-BDDLEYSBSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-28-16-14-22-20(10-13-25-29(22,2)17-15-26(32)31-25)21(28)11-12-23(28)27(33)30-24-9-5-7-18-6-3-4-8-19(18)24/h3-9,15,17,20-23,25H,10-14,16H2,1-2H3,(H,30,33)(H,31,32)/t20?,21?,22?,23?,25?,28-,29+/m0/s1.
What are the key properties of (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide?
(9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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 442.60 g/mol, XLogP of 5.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,11aS)-9a,11a-dimethyl-N-naphthalen-1-yl-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 10049013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).