5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

C32H31N3O4 — CID 92988630

About 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide

5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (PubChem CID 92988630) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• PubChem CID: 92988630
• Molecular Formula: C32H31N3O4
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.23
• IUPAC Name: 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide
• SMILES: Cc1ccc([C@H]2c3cc(OCc4ccc(C(=O)NCc5ccncc5)o4)ccc3CCN2C(=O)C2CC2)cc1
• InChI: InChI=1S/C32H31N3O4/c1-21-2-4-24(5-3-21)30-28-18-26(9-8-23(28)14-17-35(30)32(37)25-6-7-25)38-20-27-10-11-29(39-27)31(36)34-19-22-12-15-33-16-13-22/h2-5,8-13,15-16,18,25,30H,6-7,14,17,19-20H2,1H3,(H,34,36)/t30-/m0/s1
• InChIKey: LIGBDZJDRUSPQJ-PMERELPUSA-N
• XLogP: 5.38
• TPSA: 84.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide (CID 92988630) is 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is Cc1ccc([C@H]2c3cc(OCc4ccc(C(=O)NCc5ccncc5)o4)ccc3CCN2C(=O)C2CC2)cc1.

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

The InChIKey is LIGBDZJDRUSPQJ-PMERELPUSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-21-2-4-24(5-3-21)30-28-18-26(9-8-23(28)14-17-35(30)32(37)25-6-7-25)38-20-27-10-11-29(39-27)31(36)34-19-22-12-15-33-16-13-22/h2-5,8-13,15-16,18,25,30H,6-7,14,17,19-20H2,1H3,(H,34,36)/t30-/m0/s1.

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

5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide has a molecular weight of 521.62 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-methylphenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(pyridin-4-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 92988630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).