2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid

C52H45Cl2N3O6 — CID 67249834

About 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid

2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid (PubChem CID 67249834) has the molecular formula C52H45Cl2N3O6 and a molecular weight of 878.85 g/mol. Its IUPAC name is 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid
• PubChem CID: 67249834
• Molecular Formula: C52H45Cl2N3O6
• Molecular Weight: 878.85 g/mol
• Exact Mass: 877.27
• IUPAC Name: 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid
• SMILES: CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccnc4ccccc24)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
• InChI: InChI=1S/C52H45Cl2N3O6/c1-2-46(35-8-4-3-5-9-35)57-29-38-28-49-48(62-31-50(63-49)36-17-19-39(20-18-36)61-30-33-14-21-42(53)43(54)24-33)27-37(38)26-47(57)51(58)56-45(52(59)60)25-32-12-15-34(16-13-32)40-22-23-55-44-11-7-6-10-41(40)44/h3-24,27-28,45-47,50H,2,25-26,29-31H2,1H3,(H,56,58)(H,59,60)/t45?,46-,47-,50+/m0/s1
• InChIKey: PWHKSISUWOVVCU-PJDLWNMGSA-N
• XLogP: 10.99
• TPSA: 110.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.85
LogP ≤ 5	10.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid?

The IUPAC name of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid (CID 67249834) is 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid.

What is the SMILES notation for 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid?

The canonical SMILES for 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccnc4ccccc24)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3.

What is the InChIKey of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid?

The InChIKey is PWHKSISUWOVVCU-PJDLWNMGSA-N. The full InChI is InChI=1S/C52H45Cl2N3O6/c1-2-46(35-8-4-3-5-9-35)57-29-38-28-49-48(62-31-50(63-49)36-17-19-39(20-18-36)61-30-33-14-21-42(53)43(54)24-33)27-37(38)26-47(57)51(58)56-45(52(59)60)25-32-12-15-34(16-13-32)40-22-23-55-44-11-7-6-10-41(40)44/h3-24,27-28,45-47,50H,2,25-26,29-31H2,1H3,(H,56,58)(H,59,60)/t45?,46-,47-,50+/m0/s1.

What are the key properties of 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid?

2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid has a molecular weight of 878.85 g/mol, XLogP of 10.99, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-7-[(1S)-1-phenylpropyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-(4-quinolin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 67249834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).