5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

C31H34FN3O4 — CID 93336357

About 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide

5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (PubChem CID 93336357) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
• PubChem CID: 93336357
• Molecular Formula: C31H34FN3O4
• Molecular Weight: 531.63 g/mol
• Exact Mass: 531.25
• IUPAC Name: 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide
• SMILES: O=C(NCCN1CCCC1)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)C2CC2)CC3)o1
• InChI: InChI=1S/C31H34FN3O4/c32-24-8-5-22(6-9-24)29-27-19-25(10-7-21(27)13-17-35(29)31(37)23-3-4-23)38-20-26-11-12-28(39-26)30(36)33-14-18-34-15-1-2-16-34/h5-12,19,23,29H,1-4,13-18,20H2,(H,33,36)/t29-/m0/s1
• InChIKey: NELSXTFKWQAUQR-LJAQVGFWSA-N
• XLogP: 4.71
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.63
LogP ≤ 5	4.71
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-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide?

The IUPAC name of 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide (CID 93336357) is 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide.

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

The canonical SMILES for 5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is O=C(NCCN1CCCC1)c1ccc(COc2ccc3c(c2)[C@H](c2ccc(F)cc2)N(C(=O)C2CC2)CC3)o1.

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

The InChIKey is NELSXTFKWQAUQR-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H34FN3O4/c32-24-8-5-22(6-9-24)29-27-19-25(10-7-21(27)13-17-35(29)31(37)23-3-4-23)38-20-26-11-12-28(39-26)30(36)33-14-18-34-15-1-2-16-34/h5-12,19,23,29H,1-4,13-18,20H2,(H,33,36)/t29-/m0/s1.

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

5-[[(1S)-2-(cyclopropanecarbonyl)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide has a molecular weight of 531.63 g/mol, XLogP of 4.71, 9 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-fluorophenyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]-N-(2-pyrrolidin-1-ylethyl)furan-2-carboxamide is sourced from PubChem (CID 93336357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).