N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

C37H42N10O5 — CID 10372609

About N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide

N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (PubChem CID 10372609) has the molecular formula C37H42N10O5 and a molecular weight of 706.81 g/mol. Its IUPAC name is N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
• PubChem CID: 10372609
• Molecular Formula: C37H42N10O5
• Molecular Weight: 706.81 g/mol
• Exact Mass: 706.33
• IUPAC Name: N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide
• SMILES: CC(O)CN1CCN(CCNC(=O)c2nc(NC(=O)c3ccc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cc3)cn2C)CC1
• InChI: InChI=1S/C37H42N10O5/c1-24(48)21-47-16-14-46(15-17-47)13-12-38-37(52)33-42-32(23-45(33)3)43-34(49)25-8-10-28(11-9-25)40-36(51)31-19-29(22-44(31)2)41-35(50)30-18-26-6-4-5-7-27(26)20-39-30/h4-11,18-20,22-24,48H,12-17,21H2,1-3H3,(H,38,52)(H,40,51)(H,41,50)(H,43,49)
• InChIKey: XPCJISJQGBTZDS-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 178.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.81
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?

The IUPAC name of N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide (CID 10372609) is N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?

The canonical SMILES for N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is CC(O)CN1CCN(CCNC(=O)c2nc(NC(=O)c3ccc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cc3)cn2C)CC1.

What is the InChIKey of N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?

The InChIKey is XPCJISJQGBTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N10O5/c1-24(48)21-47-16-14-46(15-17-47)13-12-38-37(52)33-42-32(23-45(33)3)43-34(49)25-8-10-28(11-9-25)40-36(51)31-19-29(22-44(31)2)41-35(50)30-18-26-6-4-5-7-27(26)20-39-30/h4-11,18-20,22-24,48H,12-17,21H2,1-3H3,(H,38,52)(H,40,51)(H,41,50)(H,43,49).

What are the key properties of N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide?

N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide has a molecular weight of 706.81 g/mol, XLogP of 2.79, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-[[2-[2-[4-(2-hydroxypropyl)piperazin-1-yl]ethylcarbamoyl]-1-methylimidazol-4-yl]carbamoyl]phenyl]carbamoyl]-1-methylpyrrol-3-yl]isoquinoline-3-carboxamide is sourced from PubChem (CID 10372609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).