2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide

C27H36ClN3O2 — CID 68875335

IUPAC2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide
SMILESCc1cc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC(Cl)=C5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccn1
InChIInChI=1S/C27H36ClN3O2/c1-16-13-18(9-12-29-16)30-23(32)14-17-5-6-20-19-15-22(28)25-27(3,11-8-24(33)31(25)4)21(19)7-10-26(17,20)2/h9,12-13,17,19-21H,5-8,10-11,14-15H2,1-4H3,(H,29,30,32)/t17-,19+,20+,21+,26-,27-/m1/s1
InChIKeyMSFKQNHASBPJJT-FHCJEIAZSA-N
MW470.06 g/mol
LogP5.89
Rot. Bonds3

About 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide

2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide (PubChem CID 68875335) has the molecular formula C27H36ClN3O2 and a molecular weight of 470.06 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide
PubChem CID68875335
Molecular FormulaC27H36ClN3O2
Molecular Weight470.06 g/mol
Exact Mass469.25
IUPAC Name2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide
SMILESCc1cc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC(Cl)=C5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccn1
InChIInChI=1S/C27H36ClN3O2/c1-16-13-18(9-12-29-16)30-23(32)14-17-5-6-20-19-15-22(28)25-27(3,11-8-24(33)31(25)4)21(19)7-10-26(17,20)2/h9,12-13,17,19-21H,5-8,10-11,14-15H2,1-4H3,(H,29,30,32)/t17-,19+,20+,21+,26-,27-/m1/s1
InChIKeyMSFKQNHASBPJJT-FHCJEIAZSA-N
XLogP5.89
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.06
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide (CID 68875335) is 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide is Cc1cc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC(Cl)=C5N(C)C(=O)CC[C@]5(C)[C@H]4CC[C@]23C)ccn1.
What is the InChIKey of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide?
The InChIKey is MSFKQNHASBPJJT-FHCJEIAZSA-N. The full InChI is InChI=1S/C27H36ClN3O2/c1-16-13-18(9-12-29-16)30-23(32)14-17-5-6-20-19-15-22(28)25-27(3,11-8-24(33)31(25)4)21(19)7-10-26(17,20)2/h9,12-13,17,19-21H,5-8,10-11,14-15H2,1-4H3,(H,29,30,32)/t17-,19+,20+,21+,26-,27-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide?
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide has a molecular weight of 470.06 g/mol, XLogP of 5.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,9aR,9bS,11aR)-5-chloro-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(2-methyl-4-pyridinyl)acetamide is sourced from PubChem (CID 68875335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).