2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide

C28H39N3O2 — CID 68668750

IUPAC2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide
SMILESCCc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C28H39N3O2/c1-5-19-7-6-8-24(29-19)30-25(32)17-18-9-11-21-20-10-12-23-28(3,16-14-26(33)31(23)4)22(20)13-15-27(18,21)2/h6-8,14,16,18,20-23H,5,9-13,15,17H2,1-4H3,(H,29,30,32)/t18-,20+,21+,22+,23-,27-,28-/m1/s1
InChIKeyXPMSSBAWUGJUOS-RKGYKSRNSA-N
MW449.64 g/mol
LogP5.23
Rot. Bonds4

About 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide

2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide (PubChem CID 68668750) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide
PubChem CID68668750
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide
SMILESCCc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)n1
InChIInChI=1S/C28H39N3O2/c1-5-19-7-6-8-24(29-19)30-25(32)17-18-9-11-21-20-10-12-23-28(3,16-14-26(33)31(23)4)22(20)13-15-27(18,21)2/h6-8,14,16,18,20-23H,5,9-13,15,17H2,1-4H3,(H,29,30,32)/t18-,20+,21+,22+,23-,27-,28-/m1/s1
InChIKeyXPMSSBAWUGJUOS-RKGYKSRNSA-N
XLogP5.23
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide with MolForge

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Related Compounds

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-pyrazin-2-ylacetamide
CID 11201022
2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(2,6-diamino-3-pyridinyl)acetamide
CID 68669359
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-(4-methoxyphenyl)acetamide
CID 11339905
2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(3-methoxyphenyl)acetamide
CID 68669356
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-(6-formamido-3-pyridinyl)acetamide
CID 11363271
2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(4-cyanophenyl)acetamide
CID 68669439
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-quinoxalin-6-ylacetamide
CID 11248460
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
2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(pyridin-4-ylmethyl)acetamide
CID 68905234
2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(2-methyl-1,3-benzothiazol-6-yl)acetamide
CID 68669143
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-[4-(trifluoromethoxy)phenyl]acetamide
CID 11364141
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-(6-cyano-3-pyridinyl)acetamide
CID 11374251

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide?
The IUPAC name of 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide (CID 68668750) is 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide is CCc1cccc(NC(=O)C[C@H]2CC[C@H]3[C@@H]4CC[C@H]5N(C)C(=O)C=C[C@]5(C)[C@H]4CC[C@]23C)n1.
What is the InChIKey of 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide?
The InChIKey is XPMSSBAWUGJUOS-RKGYKSRNSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-5-19-7-6-8-24(29-19)30-25(32)17-18-9-11-21-20-10-12-23-28(3,16-14-26(33)31(23)4)22(20)13-15-27(18,21)2/h6-8,14,16,18,20-23H,5,9-13,15,17H2,1-4H3,(H,29,30,32)/t18-,20+,21+,22+,23-,27-,28-/m1/s1.
What are the key properties of 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide?
2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide has a molecular weight of 449.64 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,3bS,5aR,9aR,9bS,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-(6-ethyl-2-pyridinyl)acetamide is sourced from PubChem (CID 68668750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).