5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C34H31N3O3 — CID 92987814

About 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 92987814) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• PubChem CID: 92987814
• Molecular Formula: C34H31N3O3
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.24
• IUPAC Name: 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• SMILES: O=C(NCc1ccncc1)c1ccc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(Cc2ccccc2)CC3)o1
• InChI: InChI=1S/C34H31N3O3/c38-34(36-22-25-15-18-35-19-16-25)32-14-13-30(40-32)24-39-29-12-11-27-17-20-37(23-26-7-3-1-4-8-26)33(31(27)21-29)28-9-5-2-6-10-28/h1-16,18-19,21,33H,17,20,22-24H2,(H,36,38)/t33-/m1/s1
• InChIKey: GMHHKUHCWCWXRL-MGBGTMOVSA-N
• XLogP: 6.33
• TPSA: 67.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The IUPAC name of 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 92987814) is 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

What is the SMILES notation for 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The canonical SMILES for 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is O=C(NCc1ccncc1)c1ccc(COc2ccc3c(c2)[C@@H](c2ccccc2)N(Cc2ccccc2)CC3)o1.

What is the InChIKey of 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

The InChIKey is GMHHKUHCWCWXRL-MGBGTMOVSA-N. The full InChI is InChI=1S/C34H31N3O3/c38-34(36-22-25-15-18-35-19-16-25)32-14-13-30(40-32)24-39-29-12-11-27-17-20-37(23-26-7-3-1-4-8-26)33(31(27)21-29)28-9-5-2-6-10-28/h1-16,18-19,21,33H,17,20,22-24H2,(H,36,38)/t33-/m1/s1.

What are the key properties of 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide?

5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 529.64 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1R)-2-benzyl-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 92987814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).