trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

C34H34N2O2 — CID 130449224

About trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 130449224) has the molecular formula C34H34N2O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
• PubChem CID: 130449224
• Molecular Formula: C34H34N2O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.26
• IUPAC Name: trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
• SMILES: COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccccc2)C3)c1
• InChI: InChI=1S/C34H34N2O2/c1-38-28-14-8-13-26(19-28)29-16-15-27(21-35-34(37)32-20-31(32)25-11-6-3-7-12-25)33-23-36(18-17-30(29)33)22-24-9-4-2-5-10-24/h2-16,19,31-32H,17-18,20-23H2,1H3,(H,35,37)/t31-,32+/m1/s1
• InChIKey: BSAXADZPNUIDFD-ZWXJPIIXSA-N
• XLogP: 6.34
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

The IUPAC name of trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide (CID 130449224) is trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

The canonical SMILES for trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is COc1cccc(-c2ccc(CNC(=O)[C@H]3C[C@@H]3c3ccccc3)c3c2CCN(Cc2ccccc2)C3)c1.

What is the InChIKey of trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

The InChIKey is BSAXADZPNUIDFD-ZWXJPIIXSA-N. The full InChI is InChI=1S/C34H34N2O2/c1-38-28-14-8-13-26(19-28)29-16-15-27(21-35-34(37)32-20-31(32)25-11-6-3-7-12-25)33-23-36(18-17-30(29)33)22-24-9-4-2-5-10-24/h2-16,19,31-32H,17-18,20-23H2,1H3,(H,35,37)/t31-,32+/m1/s1.

What are the key properties of trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide?

trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 502.66 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-N-[[2-benzyl-5-(3-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 130449224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).