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-pyrimidin-4-ylphenyl)propanoic acid

C47H42Cl2N4O6 — CID 66719689

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-pyrimidin-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-pyrimidin-4-ylphenyl)propanoic acid (PubChem CID 66719689) has the molecular formula C47H42Cl2N4O6 and a molecular weight of 829.78 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-pyrimidin-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-pyrimidin-4-ylphenyl)propanoic acid
• PubChem CID: 66719689
• Molecular Formula: C47H42Cl2N4O6
• Molecular Weight: 829.78 g/mol
• Exact Mass: 828.25
• 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-pyrimidin-4-ylphenyl)propanoic acid
• SMILES: CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccncn2)cc1)C(=O)O)OC[C@H](c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)O3
• InChI: InChI=1S/C47H42Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)53-25-35-24-44-43(58-27-45(59-44)33-13-15-36(16-14-33)57-26-30-10-17-37(48)38(49)20-30)23-34(35)22-42(53)46(54)52-40(47(55)56)21-29-8-11-31(12-9-29)39-18-19-50-28-51-39/h3-20,23-24,28,40-42,45H,2,21-22,25-27H2,1H3,(H,52,54)(H,55,56)/t40?,41-,42-,45+/m0/s1
• InChIKey: SWYCKRUNRBYFCY-JUFSBUFHSA-N
• XLogP: 9.23
• TPSA: 123.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.78
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-pyrimidin-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-pyrimidin-4-ylphenyl)propanoic acid (CID 66719689) 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-pyrimidin-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-pyrimidin-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-pyrimidin-4-ylphenyl)propanoic acid is CC[C@@H](c1ccccc1)N1Cc2cc3c(cc2C[C@H]1C(=O)NC(Cc1ccc(-c2ccncn2)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-pyrimidin-4-ylphenyl)propanoic acid?

The InChIKey is SWYCKRUNRBYFCY-JUFSBUFHSA-N. The full InChI is InChI=1S/C47H42Cl2N4O6/c1-2-41(32-6-4-3-5-7-32)53-25-35-24-44-43(58-27-45(59-44)33-13-15-36(16-14-33)57-26-30-10-17-37(48)38(49)20-30)23-34(35)22-42(53)46(54)52-40(47(55)56)21-29-8-11-31(12-9-29)39-18-19-50-28-51-39/h3-20,23-24,28,40-42,45H,2,21-22,25-27H2,1H3,(H,52,54)(H,55,56)/t40?,41-,42-,45+/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-pyrimidin-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-pyrimidin-4-ylphenyl)propanoic acid has a molecular weight of 829.78 g/mol, XLogP of 9.23, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyrimidin-4-ylphenyl)propanoic acid is sourced from PubChem (CID 66719689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).