(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

C22H27N3O2 — CID 54653547

IUPAC(1R,2aS,8bS)-2-benzyl-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)N2Cc1ccccc1
InChIInChI=1S/C22H27N3O2/c1-15(2)23-22(27)25-13-19-21(17-10-6-7-11-18(17)25)20(14-26)24(19)12-16-8-4-3-5-9-16/h3-11,15,19-21,26H,12-14H2,1-2H3,(H,23,27)/t19-,20+,21+/m1/s1
InChIKeyJWRMARUXAIOAHV-HKBOAZHASA-N
MW365.48 g/mol
LogP2.95
Rot. Bonds4

About (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide

(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (PubChem CID 54653547) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.

Molecular Properties

Compound Name(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
PubChem CID54653547
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name(1R,2aS,8bS)-2-benzyl-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)N2Cc1ccccc1
InChIInChI=1S/C22H27N3O2/c1-15(2)23-22(27)25-13-19-21(17-10-6-7-11-18(17)25)20(14-26)24(19)12-16-8-4-3-5-9-16/h3-11,15,19-21,26H,12-14H2,1-2H3,(H,23,27)/t19-,20+,21+/m1/s1
InChIKeyJWRMARUXAIOAHV-HKBOAZHASA-N
XLogP2.95
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(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)-2-benzyl-1-(hydroxymethyl)-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-(oxan-4-yl)methanone
CID 54653588
(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
(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
(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
3-(1-benzylazetidin-3-yl)-N-propan-2-yl-2,3-dihydroindole-1-carboxamide
CID 131673733
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
(1R,2aR,8bR)-2-(cyclohexylmethyl)-1-(hydroxymethyl)-N-propyl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide
CID 54652622
1-[(1R,2aS,8bS)-1-(hydroxymethyl)-2-[(3-methoxyphenyl)methyl]-1,2a,3,8b-tetrahydroazeto[2,3-c]quinolin-4-yl]-3,3,3-trifluoropropan-1-one
CID 54653365
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The IUPAC name of (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide (CID 54653547) is (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide.
What is the SMILES notation for (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The canonical SMILES for (1R,2aS,8bS)-2-benzyl-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)N2Cc1ccccc1.
What is the InChIKey of (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
The InChIKey is JWRMARUXAIOAHV-HKBOAZHASA-N. The full InChI is InChI=1S/C22H27N3O2/c1-15(2)23-22(27)25-13-19-21(17-10-6-7-11-18(17)25)20(14-26)24(19)12-16-8-4-3-5-9-16/h3-11,15,19-21,26H,12-14H2,1-2H3,(H,23,27)/t19-,20+,21+/m1/s1.
What are the key properties of (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide?
(1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide has a molecular weight of 365.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2aS,8bS)-2-benzyl-1-(hydroxymethyl)-N-propan-2-yl-1,2a,3,8b-tetrahydroazeto[2,3-c]quinoline-4-carboxamide is sourced from PubChem (CID 54653547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).