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

C22H26ClN3O2 — CID 54653006

IUPAC(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCC(C)NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-14(2)24-22(28)26-12-19-21(17-5-3-4-6-18(17)26)20(13-27)25(19)11-15-7-9-16(23)10-8-15/h3-10,14,19-21,27H,11-13H2,1-2H3,(H,24,28)/t19-,20-,21+/m0/s1
InChIKeyQTFJIWSNLJPTLH-PCCBWWKXSA-N
MW399.92 g/mol
LogP3.61
Rot. Bonds4

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

(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653006) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653006
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
SMILESCC(C)NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-14(2)24-22(28)26-12-19-21(17-5-3-4-6-18(17)26)20(13-27)25(19)11-15-7-9-16(23)10-8-15/h3-10,14,19-21,27H,11-13H2,1-2H3,(H,24,28)/t19-,20-,21+/m0/s1
InChIKeyQTFJIWSNLJPTLH-PCCBWWKXSA-N
XLogP3.61
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide with MolForge

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Related Compounds

(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653547
(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-(4-fluorophenyl)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652567
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
1-[(1S,2aR,8bR)-1-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
CID 54653004
(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
[(1R,2aR,8bR)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
(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
(1R,2aR,8bR)-2-(cyclopentylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54653789
1-[(1R,2aS,8bS)-2-[(2,5-difluorophenyl)methyl]-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]propan-1-one
CID 54653420
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622

Frequently Asked Questions

What is the IUPAC name of (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (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) is (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is CC(C)NC(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc(Cl)cc1.
What is the InChIKey of (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is QTFJIWSNLJPTLH-PCCBWWKXSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-14(2)24-22(28)26-12-19-21(17-5-3-4-6-18(17)26)20(13-27)25(19)11-15-7-9-16(23)10-8-15/h3-10,14,19-21,27H,11-13H2,1-2H3,(H,24,28)/t19-,20-,21+/m0/s1.
What are the key properties of (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 399.92 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aR,8bR)-2-[(4-chlorophenyl)methyl]-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).