(3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

C34H36N2O3 — CID 70849998

About (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide

(3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 70849998) has the molecular formula C34H36N2O3 and a molecular weight of 520.67 g/mol. Its IUPAC name is (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 70849998
• Molecular Formula: C34H36N2O3
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.27
• IUPAC Name: (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: CC1=CCC([C@@H]2[C@@H](C(=O)NCCc3ccccc3)c3ccccc3C(=O)N2[C@H](CO)Cc2ccccc2)C=C1
• InChI: InChI=1S/C34H36N2O3/c1-24-16-18-27(19-17-24)32-31(33(38)35-21-20-25-10-4-2-5-11-25)29-14-8-9-15-30(29)34(39)36(32)28(23-37)22-26-12-6-3-7-13-26/h2-18,27-28,31-32,37H,19-23H2,1H3,(H,35,38)/t27?,28-,31-,32+/m0/s1
• InChIKey: HOJNWUBPKJHYQH-UUHMITPQSA-N
• XLogP: 5.08
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 70849998) is (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is CC1=CCC([C@@H]2[C@@H](C(=O)NCCc3ccccc3)c3ccccc3C(=O)N2[C@H](CO)Cc2ccccc2)C=C1.

What is the InChIKey of (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is HOJNWUBPKJHYQH-UUHMITPQSA-N. The full InChI is InChI=1S/C34H36N2O3/c1-24-16-18-27(19-17-24)32-31(33(38)35-21-20-25-10-4-2-5-11-25)29-14-8-9-15-30(29)34(39)36(32)28(23-37)22-26-12-6-3-7-13-26/h2-18,27-28,31-32,37H,19-23H2,1H3,(H,35,38)/t27?,28-,31-,32+/m0/s1.

What are the key properties of (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide?

(3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 520.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S)-2-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-methylcyclohexa-2,4-dien-1-yl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 70849998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).