2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

C33H33N5O4 — CID 71234204

About 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide

2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (PubChem CID 71234204) has the molecular formula C33H33N5O4 and a molecular weight of 563.66 g/mol. Its IUPAC name is 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• PubChem CID: 71234204
• Molecular Formula: C33H33N5O4
• Molecular Weight: 563.66 g/mol
• Exact Mass: 563.25
• IUPAC Name: 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
• SMILES: Cc1ccccc1N1CCN(c2ccc(C(=O)N3CCc4ccc(C(N)=O)cc4C3)cc2NC(=O)c2ccco2)CC1
• InChI: InChI=1S/C33H33N5O4/c1-22-5-2-3-6-28(22)36-14-16-37(17-15-36)29-11-10-25(20-27(29)35-32(40)30-7-4-18-42-30)33(41)38-13-12-23-8-9-24(31(34)39)19-26(23)21-38/h2-11,18-20H,12-17,21H2,1H3,(H2,34,39)(H,35,40)
• InChIKey: SPCNZOLIYLHGGM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 112.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.66
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The IUPAC name of 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide (CID 71234204) is 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide.

What is the SMILES notation for 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The canonical SMILES for 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)N3CCc4ccc(C(N)=O)cc4C3)cc2NC(=O)c2ccco2)CC1.

What is the InChIKey of 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

The InChIKey is SPCNZOLIYLHGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N5O4/c1-22-5-2-3-6-28(22)36-14-16-37(17-15-36)29-11-10-25(20-27(29)35-32(40)30-7-4-18-42-30)33(41)38-13-12-23-8-9-24(31(34)39)19-26(23)21-38/h2-11,18-20H,12-17,21H2,1H3,(H2,34,39)(H,35,40).

What are the key properties of 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide?

2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide has a molecular weight of 563.66 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(furan-2-carbonylamino)-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide is sourced from PubChem (CID 71234204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).