[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone

C24H27N3O3 — CID 54653423

IUPAC[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1
InChIInChI=1S/C24H27N3O3/c28-15-21-22-17-10-4-5-12-19(17)26(24(30)18-11-6-7-13-25-18)14-20(22)27(21)23(29)16-8-2-1-3-9-16/h4-7,10-13,16,20-22,28H,1-3,8-9,14-15H2/t20-,21+,22+/m1/s1
InChIKeyCOUHNWSRZULWJV-FSSWDIPSSA-N
MW405.50 g/mol
LogP2.98
Rot. Bonds3

About [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone

[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone (PubChem CID 54653423) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
PubChem CID54653423
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
SMILESO=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1
InChIInChI=1S/C24H27N3O3/c28-15-21-22-17-10-4-5-12-19(17)26(24(30)18-11-6-7-13-25-18)14-20(22)27(21)23(29)16-8-2-1-3-9-16/h4-7,10-13,16,20-22,28H,1-3,8-9,14-15H2/t20-,21+,22+/m1/s1
InChIKeyCOUHNWSRZULWJV-FSSWDIPSSA-N
XLogP2.98
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone with MolForge

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Related Compounds

[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1S,2aR,8bR)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-2-ylmethanone
CID 54653035
[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone
CID 54652805
[(1R,2aR,8bR)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclobutylmethanone
CID 54653740
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773
[(1S,2aS,8bS)-1-(hydroxymethyl)-2a,3,4,8b-tetrahydro-1H-azeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 134828873
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966
(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653945
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54653568
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
[(1R,2aR,8bR)-4-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-pyridin-3-ylmethanone
CID 54653315

Frequently Asked Questions

What is the IUPAC name of [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone?
The IUPAC name of [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone (CID 54653423) is [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone.
What is the SMILES notation for [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone?
The canonical SMILES for [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone is O=C(c1ccccn1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCCCC1.
What is the InChIKey of [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone?
The InChIKey is COUHNWSRZULWJV-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-15-21-22-17-10-4-5-12-19(17)26(24(30)18-11-6-7-13-25-18)14-20(22)27(21)23(29)16-8-2-1-3-9-16/h4-7,10-13,16,20-22,28H,1-3,8-9,14-15H2/t20-,21+,22+/m1/s1.
What are the key properties of [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone?
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone has a molecular weight of 405.50 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone is sourced from PubChem (CID 54653423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).