N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

C29H26N2O4S — CID 42860838

About N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide

N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (PubChem CID 42860838) has the molecular formula C29H26N2O4S and a molecular weight of 498.60 g/mol. Its IUPAC name is N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• PubChem CID: 42860838
• Molecular Formula: C29H26N2O4S
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.16
• IUPAC Name: N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide
• SMILES: O=C(NC1CC1)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1
• InChI: InChI=1S/C29H26N2O4S/c32-28(30-21-9-10-21)25-13-12-23(35-25)18-34-22-11-8-19-14-15-31(29(33)26-7-4-16-36-26)27(24(19)17-22)20-5-2-1-3-6-20/h1-8,11-13,16-17,21,27H,9-10,14-15,18H2,(H,30,32)
• InChIKey: PZGBWMZXKRWTPH-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.60
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide (CID 42860838) is N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide.

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

The canonical SMILES for N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is O=C(NC1CC1)c1ccc(COc2ccc3c(c2)C(c2ccccc2)N(C(=O)c2cccs2)CC3)o1.

What is the InChIKey of N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide?

The InChIKey is PZGBWMZXKRWTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4S/c32-28(30-21-9-10-21)25-13-12-23(35-25)18-34-22-11-8-19-14-15-31(29(33)26-7-4-16-36-26)27(24(19)17-22)20-5-2-1-3-6-20/h1-8,11-13,16-17,21,27H,9-10,14-15,18H2,(H,30,32).

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

N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide has a molecular weight of 498.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-5-[[1-phenyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]furan-2-carboxamide is sourced from PubChem (CID 42860838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).