2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide

C31H39N3O2 — CID 11488623

IUPAC2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)NCc4cc5ccccc5cn4)C3CCC12
InChIInChI=1S/C31H39N3O2/c1-30-14-12-26-24(9-11-27-31(26,2)15-13-29(36)34(27)3)25(30)10-8-22(30)17-28(35)33-19-23-16-20-6-4-5-7-21(20)18-32-23/h4-7,13,15-16,18,22,24-27H,8-12,14,17,19H2,1-3H3,(H,33,35)/t22-,24?,25?,26?,27?,30-,31-/m1/s1
InChIKeyKGIXTDPCFRBLPD-APCQEXLRSA-N
MW485.67 g/mol
LogP5.50
Rot. Bonds4

About 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide

2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide (PubChem CID 11488623) has the molecular formula C31H39N3O2 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide
PubChem CID11488623
Molecular FormulaC31H39N3O2
Molecular Weight485.67 g/mol
Exact Mass485.30
IUPAC Name2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide
SMILESCN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)NCc4cc5ccccc5cn4)C3CCC12
InChIInChI=1S/C31H39N3O2/c1-30-14-12-26-24(9-11-27-31(26,2)15-13-29(36)34(27)3)25(30)10-8-22(30)17-28(35)33-19-23-16-20-6-4-5-7-21(20)18-32-23/h4-7,13,15-16,18,22,24-27H,8-12,14,17,19H2,1-3H3,(H,33,35)/t22-,24?,25?,26?,27?,30-,31-/m1/s1
InChIKeyKGIXTDPCFRBLPD-APCQEXLRSA-N
XLogP5.50
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide (CID 11488623) is 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide is CN1C(=O)C=C[C@]2(C)C3CC[C@@]4(C)C(CC[C@@H]4CC(=O)NCc4cc5ccccc5cn4)C3CCC12.
What is the InChIKey of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide?
The InChIKey is KGIXTDPCFRBLPD-APCQEXLRSA-N. The full InChI is InChI=1S/C31H39N3O2/c1-30-14-12-26-24(9-11-27-31(26,2)15-13-29(36)34(27)3)25(30)10-8-22(30)17-28(35)33-19-23-16-20-6-4-5-7-21(20)18-32-23/h4-7,13,15-16,18,22,24-27H,8-12,14,17,19H2,1-3H3,(H,33,35)/t22-,24?,25?,26?,27?,30-,31-/m1/s1.
What are the key properties of 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide?
2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide has a molecular weight of 485.67 g/mol, XLogP of 5.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,9aR,11aR)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(isoquinolin-3-ylmethyl)acetamide is sourced from PubChem (CID 11488623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).