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

C32H32ClN5O5 — CID 121348945

About 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-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-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (PubChem CID 121348945) has the molecular formula C32H32ClN5O5 and a molecular weight of 602.09 g/mol. Its IUPAC name is 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-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-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• PubChem CID: 121348945
• Molecular Formula: C32H32ClN5O5
• Molecular Weight: 602.09 g/mol
• Exact Mass: 601.21
• IUPAC Name: 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid
• SMILES: CN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1
• InChI: InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42)
• InChIKey: DXPRVTLHVRYGPT-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 114.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.09
LogP ≤ 5	4.05
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-methylpiperazin-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-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid (CID 121348945) is 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is CN1CCN(c2cccc3c2CCN(C(=O)C2CC(c4cccc(Cl)c4)=NO2)C3C(=O)Nc2ccc(C(=O)O)cc2)CC1.

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

The InChIKey is DXPRVTLHVRYGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN5O5/c1-36-14-16-37(17-15-36)27-7-3-6-25-24(27)12-13-38(29(25)30(39)34-23-10-8-20(9-11-23)32(41)42)31(40)28-19-26(35-43-28)21-4-2-5-22(33)18-21/h2-11,18,28-29H,12-17,19H2,1H3,(H,34,39)(H,41,42).

What are the key properties of 4-[[2-[3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(4-methylpiperazin-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-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid has a molecular weight of 602.09 g/mol, XLogP of 4.05, 6 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-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 121348945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).