benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate

C35H39N3O4 — CID 67150700

About benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate

benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate (PubChem CID 67150700) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate.

Molecular Properties

• Compound Name: benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate
• PubChem CID: 67150700
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate
• SMILES: O=C(CC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C35H39N3O4/c39-32(42-23-24-11-3-1-4-12-24)20-19-31-27-21-22-38(33(27)26-15-7-9-17-29(26)36-31)35(41)28-16-8-10-18-30(28)37-34(40)25-13-5-2-6-14-25/h1-7,9,11-15,17,27-28,30-31,33,36H,8,10,16,18-23H2,(H,37,40)/t27-,28+,30-,31+,33+/m1/s1
• InChIKey: MQBFUQACYFYGMD-MIJPGKQLSA-N
• XLogP: 5.88
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate (CID 67150700) is benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate.

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

The canonical SMILES for benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate is O=C(CC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1)OCc1ccccc1.

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

The InChIKey is MQBFUQACYFYGMD-MIJPGKQLSA-N. The full InChI is InChI=1S/C35H39N3O4/c39-32(42-23-24-11-3-1-4-12-24)20-19-31-27-21-22-38(33(27)26-15-7-9-17-29(26)36-31)35(41)28-16-8-10-18-30(28)37-34(40)25-13-5-2-6-14-25/h1-7,9,11-15,17,27-28,30-31,33,36H,8,10,16,18-23H2,(H,37,40)/t27-,28+,30-,31+,33+/m1/s1.

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

benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate has a molecular weight of 565.71 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[(3aR,4S,9bR)-1-[(1S,2R)-2-benzamidocyclohexanecarbonyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]propanoate is sourced from PubChem (CID 67150700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).