3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C33H37N5O3 — CID 140537482

About 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 140537482) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• PubChem CID: 140537482
• Molecular Formula: C33H37N5O3
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.29
• IUPAC Name: 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• SMILES: CC[C@H](NC(=O)c1c(CN2CCN(CC(=O)NC)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C33H37N5O3/c1-3-28(24-12-6-4-7-13-24)35-32(40)31-26-16-10-11-17-27(26)33(41)38(25-14-8-5-9-15-25)29(31)22-36-18-20-37(21-19-36)23-30(39)34-2/h4-17,28H,3,18-23H2,1-2H3,(H,34,39)(H,35,40)/t28-/m0/s1
• InChIKey: IAPGUNGJCLHJPQ-NDEPHWFRSA-N
• XLogP: 3.74
• TPSA: 86.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The IUPAC name of 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 140537482) is 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

What is the SMILES notation for 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The canonical SMILES for 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(CC(=O)NC)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.

What is the InChIKey of 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The InChIKey is IAPGUNGJCLHJPQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-3-28(24-12-6-4-7-13-24)35-32(40)31-26-16-10-11-17-27(26)33(41)38(25-14-8-5-9-15-25)29(31)22-36-18-20-37(21-19-36)23-30(39)34-2/h4-17,28H,3,18-23H2,1-2H3,(H,34,39)(H,35,40)/t28-/m0/s1.

What are the key properties of 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 551.69 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 140537482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).