(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid

C48H36Cl2N4O7 — CID 58147813

About (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (PubChem CID 58147813) has the molecular formula C48H36Cl2N4O7 and a molecular weight of 851.74 g/mol. Its IUPAC name is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
• PubChem CID: 58147813
• Molecular Formula: C48H36Cl2N4O7
• Molecular Weight: 851.74 g/mol
• Exact Mass: 850.20
• IUPAC Name: (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid
• SMILES: N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3cccnc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1
• InChI: InChI=1S/C48H36Cl2N4O7/c49-39-16-7-30(18-40(39)50)27-60-38-14-12-33(13-15-38)45-43(55)22-36-20-35-21-42(54(26-37(35)23-44(36)61-45)47(57)34-2-1-17-52-25-34)46(56)53-41(48(58)59)19-28-3-8-31(9-4-28)32-10-5-29(24-51)6-11-32/h1-18,20,23,25,41-42,45H,19,21-22,26-27H2,(H,53,56)(H,58,59)/t41-,42-,45?/m0/s1
• InChIKey: YYBOJVFCLJZINN-HNGVJOSZSA-N
• XLogP: 8.13
• TPSA: 158.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.74
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid (CID 58147813) is (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is N#Cc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)c3cccnc3)OC(c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)C(=O)C5)C(=O)O)cc2)cc1.

What is the InChIKey of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?

The InChIKey is YYBOJVFCLJZINN-HNGVJOSZSA-N. The full InChI is InChI=1S/C48H36Cl2N4O7/c49-39-16-7-30(18-40(39)50)27-60-38-14-12-33(13-15-38)45-43(55)22-36-20-35-21-42(54(26-37(35)23-44(36)61-45)47(57)34-2-1-17-52-25-34)46(56)53-41(48(58)59)19-28-3-8-31(9-4-28)32-10-5-29(24-51)6-11-32/h1-18,20,23,25,41-42,45H,19,21-22,26-27H2,(H,53,56)(H,58,59)/t41-,42-,45?/m0/s1.

What are the key properties of (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid?

(2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid has a molecular weight of 851.74 g/mol, XLogP of 8.13, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-(4-cyanophenyl)phenyl]-2-[[(7S)-2-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3-oxo-8-(pyridine-3-carbonyl)-4,6,7,9-tetrahydropyrano[3,2-g]isoquinoline-7-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58147813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).