1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone

C21H22N2O4 — CID 54653287

IUPAC1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
SMILESCOc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(C)=O)c1
InChIInChI=1S/C21H22N2O4/c1-13(25)23-18-11-22(21(26)14-6-5-7-15(10-14)27-2)17-9-4-3-8-16(17)20(18)19(23)12-24/h3-10,18-20,24H,11-12H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyKOXXFKSHTPUYBY-AQNXPRMDSA-N
MW366.42 g/mol
LogP2.03
Rot. Bonds3

About 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone

1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone (PubChem CID 54653287) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
PubChem CID54653287
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone
SMILESCOc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(C)=O)c1
InChIInChI=1S/C21H22N2O4/c1-13(25)23-18-11-22(21(26)14-6-5-7-15(10-14)27-2)17-9-4-3-8-16(17)20(18)19(23)12-24/h3-10,18-20,24H,11-12H2,1-2H3/t18-,19-,20+/m1/s1
InChIKeyKOXXFKSHTPUYBY-AQNXPRMDSA-N
XLogP2.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2aR,8bR)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653882
[(1R,2aS,8bS)-2-[(2-fluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653322
[(1R,2aS,8bS)-1-(hydroxymethyl)-2-(pyridin-3-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(3-methoxyphenyl)methanone
CID 54653130
[(1S,2aR,8bR)-4-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-phenylmethanone
CID 54653752
1-[(1R,2aS,8bS)-4-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]-2-phenylethanone
CID 54653631
1-[(1S,2aS,8bS)-2-(4-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]ethanone
CID 54652748
(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653280
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
1-[(1R,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653300
1-[(1S,2aS,8bS)-4-(1,3-benzodioxole-5-carbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]propan-1-one
CID 54653235
[(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
(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653562

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone?
The IUPAC name of 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone (CID 54653287) is 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone is COc1cccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(C)=O)c1.
What is the InChIKey of 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone?
The InChIKey is KOXXFKSHTPUYBY-AQNXPRMDSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13(25)23-18-11-22(21(26)14-6-5-7-15(10-14)27-2)17-9-4-3-8-16(17)20(18)19(23)12-24/h3-10,18-20,24H,11-12H2,1-2H3/t18-,19-,20+/m1/s1.
What are the key properties of 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone?
1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone has a molecular weight of 366.42 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2aS,8bS)-1-(hydroxymethyl)-4-(3-methoxybenzoyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-2-yl]ethanone is sourced from PubChem (CID 54653287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).