4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

C36H38ClN5O5 — CID 121348830

About 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid

4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348830) has the molecular formula C36H38ClN5O5 and a molecular weight of 656.18 g/mol. Its IUPAC name is 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348830
• Molecular Formula: C36H38ClN5O5
• Molecular Weight: 656.18 g/mol
• Exact Mass: 655.26
• IUPAC Name: 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3)=NO2)cc1
• InChI: InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(H,38,43)(H,45,46)
• InChIKey: OCAQZKQTRAMKPI-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.18
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348830) is 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C2c3cccc(N4CCC(N5CCCC5)CC4)c3CCN2C(=O)C2CC(c3cccc(Cl)c3)=NO2)cc1.

What is the InChIKey of 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

The InChIKey is OCAQZKQTRAMKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38ClN5O5/c37-25-6-3-5-24(21-25)30-22-32(47-39-30)35(44)42-20-15-28-29(33(42)34(43)38-26-11-9-23(10-12-26)36(45)46)7-4-8-31(28)41-18-13-27(14-19-41)40-16-1-2-17-40/h3-12,21,27,32-33H,1-2,13-20,22H2,(H,38,43)(H,45,46).

What are the key properties of 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid?

4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 656.18 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-pyrrolidin-1-ylpiperidin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).