(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

C22H22ClN3O3 — CID 54653728

IUPAC(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1
InChIInChI=1S/C22H22ClN3O3/c23-14-4-3-5-15(10-14)24-22(29)25-11-18-20(16-6-1-2-7-17(16)25)19(12-27)26(18)21(28)13-8-9-13/h1-7,10,13,18-20,27H,8-9,11-12H2,(H,24,29)/t18-,19+,20+/m0/s1
InChIKeyXWYAAUCBBOLJSF-XUVXKRRUSA-N
MW411.89 g/mol
LogP3.46
Rot. Bonds3

About (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653728) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653728
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1
InChIInChI=1S/C22H22ClN3O3/c23-14-4-3-5-15(10-14)24-22(29)25-11-18-20(16-6-1-2-7-17(16)25)19(12-27)26(18)21(28)13-8-9-13/h1-7,10,13,18-20,27H,8-9,11-12H2,(H,24,29)/t18-,19+,20+/m0/s1
InChIKeyXWYAAUCBBOLJSF-XUVXKRRUSA-N
XLogP3.46
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2aS,8bS)-4-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2,4-dicarboxamide
CID 54652768
(1S,2aR,8bR)-4-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2,4-dicarboxamide
CID 54652766
(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653522
(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652419
(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653945
(1R,2aR,8bR)-1-(hydroxymethyl)-N-phenyl-2-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653159
[(1R,2aS,8bS)-2-(3-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopropylmethanone
CID 54653192
(1S,2aS,8bS)-1-(hydroxymethyl)-N-phenyl-2-(2-pyridin-2-ylacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653416
[(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclopentylmethanone
CID 54653769
(1R,2aS,8bS)-N-(3-fluorophenyl)-1-(hydroxymethyl)-4-(pyridine-3-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54653874
[(1S,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-cyclohexylmethanone
CID 54653915
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54653728) is (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is O=C(Nc1cccc(Cl)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CC1.
What is the InChIKey of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is XWYAAUCBBOLJSF-XUVXKRRUSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-14-4-3-5-15(10-14)24-22(29)25-11-18-20(16-6-1-2-7-17(16)25)19(12-27)26(18)21(28)13-8-9-13/h1-7,10,13,18-20,27H,8-9,11-12H2,(H,24,29)/t18-,19+,20+/m0/s1.
What are the key properties of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).