N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H24N4O4 — CID 55700080

About N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55700080) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55700080
• Molecular Formula: C24H24N4O4
• Molecular Weight: 432.48 g/mol
• Exact Mass: 432.18
• IUPAC Name: N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)c1ccc(NC(N)=O)cc1
• InChI: InChI=1S/C24H24N4O4/c1-15(16-8-10-19(11-9-16)27-24(25)31)26-22(29)20-13-17-5-2-3-6-18(17)14-28(20)23(30)21-7-4-12-32-21/h2-12,15,20H,13-14H2,1H3,(H,26,29)(H3,25,27,31)
• InChIKey: REKJJVCFFKODOD-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 117.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.48
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55700080) is N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(NC(=O)C1Cc2ccccc2CN1C(=O)c1ccco1)c1ccc(NC(N)=O)cc1.

What is the InChIKey of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is REKJJVCFFKODOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15(16-8-10-19(11-9-16)27-24(25)31)26-22(29)20-13-17-5-2-3-6-18(17)14-28(20)23(30)21-7-4-12-32-21/h2-12,15,20H,13-14H2,1H3,(H,26,29)(H3,25,27,31).

What are the key properties of N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?

N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55700080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).