(2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

C30H27ClN2O4 — CID 93336310

About (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide

(2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (PubChem CID 93336310) has the molecular formula C30H27ClN2O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

Molecular Properties

• Compound Name: (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• PubChem CID: 93336310
• Molecular Formula: C30H27ClN2O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide
• SMILES: CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccco1)CC2)C(=O)Nc1cccc(Cl)c1
• InChI: InChI=1S/C30H27ClN2O4/c1-2-26(29(34)32-23-11-6-10-22(31)18-23)37-24-14-13-20-15-16-33(30(35)27-12-7-17-36-27)28(25(20)19-24)21-8-4-3-5-9-21/h3-14,17-19,26,28H,2,15-16H2,1H3,(H,32,34)/t26-,28+/m0/s1
• InChIKey: ZHFVPONALJYBLR-XTEPFMGCSA-N
• XLogP: 6.52
• TPSA: 71.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The IUPAC name of (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide (CID 93336310) is (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide.

What is the SMILES notation for (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The canonical SMILES for (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccccc1)N(C(=O)c1ccco1)CC2)C(=O)Nc1cccc(Cl)c1.

What is the InChIKey of (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

The InChIKey is ZHFVPONALJYBLR-XTEPFMGCSA-N. The full InChI is InChI=1S/C30H27ClN2O4/c1-2-26(29(34)32-23-11-6-10-22(31)18-23)37-24-14-13-20-15-16-33(30(35)27-12-7-17-36-27)28(25(20)19-24)21-8-4-3-5-9-21/h3-14,17-19,26,28H,2,15-16H2,1H3,(H,32,34)/t26-,28+/m0/s1.

What are the key properties of (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide?

(2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide has a molecular weight of 515.01 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(3-chlorophenyl)-2-[[(1R)-2-(furan-2-carbonyl)-1-phenyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]butanamide is sourced from PubChem (CID 93336310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).