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

C25H23Cl2N3O2 — CID 54653522

IUPAC(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-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)N2Cc1ccccc1Cl
InChIInChI=1S/C25H23Cl2N3O2/c26-17-7-5-8-18(12-17)28-25(32)30-14-22-24(19-9-2-4-11-21(19)30)23(15-31)29(22)13-16-6-1-3-10-20(16)27/h1-12,22-24,31H,13-15H2,(H,28,32)/t22-,23+,24+/m0/s1
InChIKeyKTXAFKNPGNZLPC-RBZQAINGSA-N
MW468.38 g/mol
LogP5.37
Rot. Bonds4

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

(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653522) has the molecular formula C25H23Cl2N3O2 and a molecular weight of 468.38 g/mol. Its IUPAC name is (1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653522
Molecular FormulaC25H23Cl2N3O2
Molecular Weight468.38 g/mol
Exact Mass467.12
IUPAC Name(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-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)N2Cc1ccccc1Cl
InChIInChI=1S/C25H23Cl2N3O2/c26-17-7-5-8-18(12-17)28-25(32)30-14-22-24(19-9-2-4-11-21(19)30)23(15-31)29(22)13-16-6-1-3-10-20(16)27/h1-12,22-24,31H,13-15H2,(H,28,32)/t22-,23+,24+/m0/s1
InChIKeyKTXAFKNPGNZLPC-RBZQAINGSA-N
XLogP5.37
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.38
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1S,2aR,8bR)-N-(3-chlorophenyl)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653728
(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)-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)-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
(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653006
(1R,2aR,8bR)-1-(hydroxymethyl)-N-phenyl-2-(pyridine-4-carbonyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653159
(1S,2aS,8bS)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-2-(pyridin-2-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652801
(1R,2aS,8bS)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-(1,3-oxazol-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652921
[(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
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
(1S,2aS,8bS)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-N-(4-methoxyphenyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653966

Frequently Asked Questions

What is the IUPAC name of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (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) is (1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-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-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-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)N2Cc1ccccc1Cl.
What is the InChIKey of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is KTXAFKNPGNZLPC-RBZQAINGSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2/c26-17-7-5-8-18(12-17)28-25(32)30-14-22-24(19-9-2-4-11-21(19)30)23(15-31)29(22)13-16-6-1-3-10-20(16)27/h1-12,22-24,31H,13-15H2,(H,28,32)/t22-,23+,24+/m0/s1.
What are the key properties of (1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1S,2aR,8bR)-N-(3-chlorophenyl)-2-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 468.38 g/mol, XLogP of 5.37, 4 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-[(2-chlorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).