(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

C21H22ClN3O4 — CID 54653648

IUPAC(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCOCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3ccccc3Cl)C[C@H]21
InChIInChI=1S/C21H22ClN3O4/c1-29-12-19(27)25-17-10-24(21(28)23-15-8-4-3-7-14(15)22)16-9-5-2-6-13(16)20(17)18(25)11-26/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20+/m1/s1
InChIKeyAHKKRHXQGCOZQV-GGPKGHCWSA-N
MW415.88 g/mol
LogP2.69
Rot. Bonds4

About (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653648) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653648
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCOCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3ccccc3Cl)C[C@H]21
InChIInChI=1S/C21H22ClN3O4/c1-29-12-19(27)25-17-10-24(21(28)23-15-8-4-3-7-14(15)22)16-9-5-2-6-13(16)20(17)18(25)11-26/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20+/m1/s1
InChIKeyAHKKRHXQGCOZQV-GGPKGHCWSA-N
XLogP2.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide with MolForge

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Related Compounds

(1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652793
(1S,2aS,8bS)-2-benzoyl-1-(hydroxymethyl)-N-(2-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653280
(1S,2aR,8bR)-2-(cyclopropanecarbonyl)-N-(2-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653945
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966
1-[(1R,2aS,8bS)-2-(2-fluorobenzoyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone
CID 54652636
1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-2-methoxyethanone
CID 54653537
(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,2aS,8bS)-1-(hydroxymethyl)-N-phenyl-2-(2-pyridin-2-ylacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653416
(1R,2aR,8bR)-2-benzoyl-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653562
(1R,2aS,8bS)-2-[(2-chlorophenyl)methyl]-N-(4-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653627
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

Frequently Asked Questions

What is the IUPAC name of (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54653648) is (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is COCC(=O)N1[C@H](CO)[C@H]2c3ccccc3N(C(=O)Nc3ccccc3Cl)C[C@H]21.
What is the InChIKey of (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is AHKKRHXQGCOZQV-GGPKGHCWSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c1-29-12-19(27)25-17-10-24(21(28)23-15-8-4-3-7-14(15)22)16-9-5-2-6-13(16)20(17)18(25)11-26/h2-9,17-18,20,26H,10-12H2,1H3,(H,23,28)/t17-,18-,20+/m1/s1.
What are the key properties of (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 415.88 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aS,8bS)-N-(2-chlorophenyl)-1-(hydroxymethyl)-2-(2-methoxyacetyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).