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

C26H27N3O4 — CID 55610654

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

2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55610654) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 55610654
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CC(C)NC(=O)Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1
• InChI: InChI=1S/C26H27N3O4/c1-17(2)27-24(30)14-18-9-11-21(12-10-18)28-25(31)22-15-19-6-3-4-7-20(19)16-29(22)26(32)23-8-5-13-33-23/h3-13,17,22H,14-16H2,1-2H3,(H,27,30)(H,28,31)
• InChIKey: TZCCMVXRDGZRMW-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 91.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55610654) is 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

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

The canonical SMILES for 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)NC(=O)Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccco2)cc1.

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

The InChIKey is TZCCMVXRDGZRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17(2)27-24(30)14-18-9-11-21(12-10-18)28-25(31)22-15-19-6-3-4-7-20(19)16-29(22)26(32)23-8-5-13-33-23/h3-13,17,22H,14-16H2,1-2H3,(H,27,30)(H,28,31).

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

2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(furan-2-carbonyl)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55610654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).