[(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

C26H27N3O4 — CID 2476769

About [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone

[(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 2476769) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 2476769
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
• SMILES: COc1ccccc1N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1
• InChI: InChI=1S/C26H27N3O4/c1-32-23-10-5-4-9-21(23)27-12-14-28(15-13-27)25(30)22-17-19-7-2-3-8-20(19)18-29(22)26(31)24-11-6-16-33-24/h2-11,16,22H,12-15,17-18H2,1H3/t22-/m0/s1
• InChIKey: PKDSKYCBZJUNQQ-QFIPXVFZSA-N
• XLogP: 3.20
• TPSA: 66.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone (CID 2476769) is [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is COc1ccccc1N1CCN(C(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccco2)CC1.

What is the InChIKey of [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is PKDSKYCBZJUNQQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-32-23-10-5-4-9-21(23)27-12-14-28(15-13-27)25(30)22-17-19-7-2-3-8-20(19)18-29(22)26(31)24-11-6-16-33-24/h2-11,16,22H,12-15,17-18H2,1H3/t22-/m0/s1.

What are the key properties of [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone?

[(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 445.52 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2476769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).