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

C24H28ClN3O3 — CID 54652419

IUPAC(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-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)N2CC1CCOCC1
InChIInChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22+,23+/m0/s1
InChIKeySNUUNLITQQJOCW-YTFSRNRJSA-N
MW441.96 g/mol
LogP3.95
Rot. Bonds4

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

(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54652419) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54652419
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-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)N2CC1CCOCC1
InChIInChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22+,23+/m0/s1
InChIKeySNUUNLITQQJOCW-YTFSRNRJSA-N
XLogP3.95
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide with MolForge

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Related Compounds

(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)-2-(cyclopropanecarbonyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653728
(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
(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653789
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
(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)-N-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652566
(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
(1S,2aS,8bS)-4-(cyclopentanecarbonyl)-N-(3-fluorophenyl)-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-2-carboxamide
CID 54652757
(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
(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)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (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) is (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-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)N2CC1CCOCC1.
What is the InChIKey of (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is SNUUNLITQQJOCW-YTFSRNRJSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-17-4-3-5-18(12-17)26-24(30)28-14-21-23(19-6-1-2-7-20(19)28)22(15-29)27(21)13-16-8-10-31-11-9-16/h1-7,12,16,21-23,29H,8-11,13-15H2,(H,26,30)/t21-,22+,23+/m0/s1.
What are the key properties of (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 441.96 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2aR,8bR)-N-(3-chlorophenyl)-1-(hydroxymethyl)-2-(oxan-4-ylmethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54652419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).