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

C25H28N2O4 — CID 54653568

IUPAC1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1
InChIInChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(23(29)14-17-6-2-1-3-7-17)15-21(24)27(22)25(30)18-10-12-31-13-11-18/h1-9,18,21-22,24,28H,10-16H2/t21-,22+,24+/m1/s1
InChIKeyRHCFPPSGWXTVMU-GPXNEJASSA-N
MW420.51 g/mol
LogP2.36
Rot. Bonds4

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

1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone (PubChem CID 54653568) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
PubChem CID54653568
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1
InChIInChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(23(29)14-17-6-2-1-3-7-17)15-21(24)27(22)25(30)18-10-12-31-13-11-18/h1-9,18,21-22,24,28H,10-16H2/t21-,22+,24+/m1/s1
InChIKeyRHCFPPSGWXTVMU-GPXNEJASSA-N
XLogP2.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1R,2aR,8bR)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
[(1S,2aS,8bR)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-(oxan-4-yl)methanone
CID 171123156
1-[(1R,2aS,8bS)-2-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone
CID 54652473
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(2-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopropylmethanone
CID 54652805
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
CID 54653631
(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
[(1R,2aS,8bS)-1-(hydroxymethyl)-4-(pyridine-2-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclohexylmethanone
CID 54653423
1-[(1R,2aR,8bR)-2-(2-cyclopropylacetyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653498
[(1R,2aR,8bR)-4-(benzenesulfonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-cyclopentylmethanone
CID 54653773

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone?
The IUPAC name of 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) is 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone.
What is the SMILES notation for 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone?
The canonical SMILES for 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1.
What is the InChIKey of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone?
The InChIKey is RHCFPPSGWXTVMU-GPXNEJASSA-N. The full InChI is InChI=1S/C25H28N2O4/c28-16-22-24-19-8-4-5-9-20(19)26(23(29)14-17-6-2-1-3-7-17)15-21(24)27(22)25(30)18-10-12-31-13-11-18/h1-9,18,21-22,24,28H,10-16H2/t21-,22+,24+/m1/s1.
What are the key properties of 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone?
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone has a molecular weight of 420.51 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(oxane-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-phenylethanone is sourced from PubChem (CID 54653568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).