3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C34H31N3O2 — CID 42630029

About 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 42630029) has the molecular formula C34H31N3O2 and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• PubChem CID: 42630029
• Molecular Formula: C34H31N3O2
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.24
• IUPAC Name: 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
• SMILES: CC[C@H](NC(=O)c1c(CN2Cc3ccccc3C2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C34H31N3O2/c1-2-30(24-13-5-3-6-14-24)35-33(38)32-28-19-11-12-20-29(28)34(39)37(27-17-7-4-8-18-27)31(32)23-36-21-25-15-9-10-16-26(25)22-36/h3-20,30H,2,21-23H2,1H3,(H,35,38)/t30-/m0/s1
• InChIKey: YHSIEHZCVPQHGL-PMERELPUSA-N
• XLogP: 6.39
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The IUPAC name of 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 42630029) is 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

What is the SMILES notation for 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The canonical SMILES for 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2Cc3ccccc3C2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.

What is the InChIKey of 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

The InChIKey is YHSIEHZCVPQHGL-PMERELPUSA-N. The full InChI is InChI=1S/C34H31N3O2/c1-2-30(24-13-5-3-6-14-24)35-33(38)32-28-19-11-12-20-29(28)34(39)37(27-17-7-4-8-18-27)31(32)23-36-21-25-15-9-10-16-26(25)22-36/h3-20,30H,2,21-23H2,1H3,(H,35,38)/t30-/m0/s1.

What are the key properties of 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?

3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 42630029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).