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

C28H38BrN3O2 — CID 11562764

IUPAC2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)[C@@H](CC(=O)Nc4ccnc(C)c4Br)CC[C@H]3C2C1
InChIInChI=1S/C28H38BrN3O2/c1-16-14-19-20-7-6-18(15-23(33)31-22-10-13-30-17(2)25(22)29)27(20,3)11-8-21(19)28(4)12-9-24(34)32(5)26(16)28/h10,13,18-21H,6-9,11-12,14-15H2,1-5H3,(H,30,31,33)/t18-,19?,20+,21?,27-,28-/m1/s1
InChIKeyINHJJVUDJYGSLS-KZCYODJDSA-N
MW528.54 g/mol
LogP6.48
Rot. Bonds3

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

2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide (PubChem CID 11562764) has the molecular formula C28H38BrN3O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide
PubChem CID11562764
Molecular FormulaC28H38BrN3O2
Molecular Weight528.54 g/mol
Exact Mass527.21
IUPAC Name2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide
SMILESCC1=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)[C@@H](CC(=O)Nc4ccnc(C)c4Br)CC[C@H]3C2C1
InChIInChI=1S/C28H38BrN3O2/c1-16-14-19-20-7-6-18(15-23(33)31-22-10-13-30-17(2)25(22)29)27(20,3)11-8-21(19)28(4)12-9-24(34)32(5)26(16)28/h10,13,18-21H,6-9,11-12,14-15H2,1-5H3,(H,30,31,33)/t18-,19?,20+,21?,27-,28-/m1/s1
InChIKeyINHJJVUDJYGSLS-KZCYODJDSA-N
XLogP6.48
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.54
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(5,6,9a,11a-tetramethyl-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 71101111
2-[(1R,9aR,11aR)-5,6,9a,11a-tetramethyl-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 59728834
2-(5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl)-N-(5-fluoro-2-pyridinyl)acetamide
CID 71101089
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(6-amino-2-pyridinyl)acetamide
CID 68873940
2-[(1R,3aS,3bS,9aR,9bS,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(6-ethyl-2-pyridinyl)acetamide
CID 68876996
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
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-chloro-4-pyridinyl)acetamide
CID 87608448
(3aS,3bS,9aR,9bR,11aS)-1-(3-chloro-2-methyl-4-pyridinyl)-5,6,9a,11a-tetramethyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 90986525
(1S,3aS,3bS,9aR,9bS,11aS)-N-(2-chloro-3-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 87676030
(1S,3aS,3bS,9aR,9bS,11aS)-5,6,9a,11a-tetramethyl-N-(2-methylphenyl)-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69051658
(3aS,3bS,9aR,9bR,11aS)-N-(5-fluoro-2-pyridinyl)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 69053337
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-(1H-benzimidazol-2-yl)acetamide
CID 68872666

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide?
The IUPAC name of 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide (CID 11562764) is 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide.
What is the SMILES notation for 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide?
The canonical SMILES for 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide is CC1=C2N(C)C(=O)CC[C@]2(C)C2CC[C@]3(C)[C@@H](CC(=O)Nc4ccnc(C)c4Br)CC[C@H]3C2C1.
What is the InChIKey of 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide?
The InChIKey is INHJJVUDJYGSLS-KZCYODJDSA-N. The full InChI is InChI=1S/C28H38BrN3O2/c1-16-14-19-20-7-6-18(15-23(33)31-22-10-13-30-17(2)25(22)29)27(20,3)11-8-21(19)28(4)12-9-24(34)32(5)26(16)28/h10,13,18-21H,6-9,11-12,14-15H2,1-5H3,(H,30,31,33)/t18-,19?,20+,21?,27-,28-/m1/s1.
What are the key properties of 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide?
2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide has a molecular weight of 528.54 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3aS,9aR,11aR)-5,6,9a,11a-tetramethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl]-N-(3-bromo-2-methyl-4-pyridinyl)acetamide is sourced from PubChem (CID 11562764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).