[4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate

C33H39N5O4 — CID 68575560

About [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate

[4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate (PubChem CID 68575560) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate
• PubChem CID: 68575560
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)On1cnc(C2Nc3ccccc3C3C2CCN3C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)c1
• InChI: InChI=1S/C33H39N5O4/c1-33(2,3)32(41)42-37-19-27(34-20-37)28-24-17-18-38(29(24)22-13-7-9-15-25(22)35-28)31(40)23-14-8-10-16-26(23)36-30(39)21-11-5-4-6-12-21/h4-7,9,11-13,15,19-20,23-24,26,28-29,35H,8,10,14,16-18H2,1-3H3,(H,36,39)/t23-,24?,26+,28?,29?/m0/s1
• InChIKey: LTZJXAQASVMDLF-IKZFHHBGSA-N
• XLogP: 4.93
• TPSA: 105.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate (CID 68575560) is [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)On1cnc(C2Nc3ccccc3C3C2CCN3C(=O)[C@H]2CCCC[C@H]2NC(=O)c2ccccc2)c1.

What is the InChIKey of [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate?

The InChIKey is LTZJXAQASVMDLF-IKZFHHBGSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-33(2,3)32(41)42-37-19-27(34-20-37)28-24-17-18-38(29(24)22-13-7-9-15-25(22)35-28)31(40)23-14-8-10-16-26(23)36-30(39)21-11-5-4-6-12-21/h4-7,9,11-13,15,19-20,23-24,26,28-29,35H,8,10,14,16-18H2,1-3H3,(H,36,39)/t23-,24?,26+,28?,29?/m0/s1.

What are the key properties of [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate?

[4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate has a molecular weight of 569.71 g/mol, XLogP of 4.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]imidazol-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 68575560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).