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

C19H20ClN3O2 — CID 54652793

IUPAC(1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
SMILESCN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H20ClN3O2/c1-22-10-16-18(12-6-2-5-9-15(12)22)17(11-24)23(16)19(25)21-14-8-4-3-7-13(14)20/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17+,18+/m0/s1
InChIKeyFPDNDFIICFJGNT-RCCFBDPRSA-N
MW357.84 g/mol
LogP3.15
Rot. Bonds2

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

(1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide (PubChem CID 54652793) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide.

Molecular Properties

Compound Name(1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
PubChem CID54652793
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name(1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
SMILESCN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H20ClN3O2/c1-22-10-16-18(12-6-2-5-9-15(12)22)17(11-24)23(16)19(25)21-14-8-4-3-7-13(14)20/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17+,18+/m0/s1
InChIKeyFPDNDFIICFJGNT-RCCFBDPRSA-N
XLogP3.15
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
The IUPAC name of (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide (CID 54652793) is (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide.
What is the SMILES notation for (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
The canonical SMILES for (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide is CN1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1Cl.
What is the InChIKey of (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
The InChIKey is FPDNDFIICFJGNT-RCCFBDPRSA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-22-10-16-18(12-6-2-5-9-15(12)22)17(11-24)23(16)19(25)21-14-8-4-3-7-13(14)20/h2-9,16-18,24H,10-11H2,1H3,(H,21,25)/t16-,17+,18+/m0/s1.
What are the key properties of (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide?
(1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide has a molecular weight of 357.84 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR,8bR)-N-(2-chlorophenyl)-1-(hydroxymethyl)-4-methyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide is sourced from PubChem (CID 54652793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).