N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid

C26H37N3O6 — CID 154913371

About N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid (PubChem CID 154913371) has the molecular formula C26H37N3O6 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid
• PubChem CID: 154913371
• Molecular Formula: C26H37N3O6
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.27
• IUPAC Name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid
• SMILES: CCc1oc(C(=O)NC(C)CN2CCc3ccccc3C2)cc1CN1CCCC1.O=CO.O=CO
• InChI: InChI=1S/C24H33N3O2.2CH2O2/c1-3-22-21(17-26-11-6-7-12-26)14-23(29-22)24(28)25-18(2)15-27-13-10-19-8-4-5-9-20(19)16-27;2*2-1-3/h4-5,8-9,14,18H,3,6-7,10-13,15-17H2,1-2H3,(H,25,28);2*1H,(H,2,3)
• InChIKey: LZKKUBQSRPIZFA-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 123.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid?

The IUPAC name of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid (CID 154913371) is N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid.

What is the SMILES notation for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid?

The canonical SMILES for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid is CCc1oc(C(=O)NC(C)CN2CCc3ccccc3C2)cc1CN1CCCC1.O=CO.O=CO.

What is the InChIKey of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid?

The InChIKey is LZKKUBQSRPIZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O2.2CH2O2/c1-3-22-21(17-26-11-6-7-12-26)14-23(29-22)24(28)25-18(2)15-27-13-10-19-8-4-5-9-20(19)16-27;2*2-1-3/h4-5,8-9,14,18H,3,6-7,10-13,15-17H2,1-2H3,(H,25,28);2*1H,(H,2,3).

What are the key properties of N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid?

N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid has a molecular weight of 487.60 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide;formic acid is sourced from PubChem (CID 154913371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).