2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

C48H45ClN4O8 — CID 67250677

About 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid

2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (PubChem CID 67250677) has the molecular formula C48H45ClN4O8 and a molecular weight of 841.36 g/mol. Its IUPAC name is 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• PubChem CID: 67250677
• Molecular Formula: C48H45ClN4O8
• Molecular Weight: 841.36 g/mol
• Exact Mass: 840.29
• IUPAC Name: 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid
• SMILES: Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCCc3ccc(Cl)cc3)cc2)O4)c(C)o1
• InChI: InChI=1S/C48H45ClN4O8/c1-27-28(2)50-19-17-39(27)33-9-5-32(6-10-33)21-40(48(56)57)52-46(54)41-22-35-23-42-43(24-36(35)25-53(41)47(55)45-29(3)60-30(4)51-45)61-44(26-59-42)34-11-15-38(16-12-34)58-20-18-31-7-13-37(49)14-8-31/h5-17,19,23-24,40-41,44H,18,20-22,25-26H2,1-4H3,(H,52,54)(H,56,57)/t40?,41-,44+/m0/s1
• InChIKey: CIIOGNHVOLQBJT-XSTHAYRHSA-N
• XLogP: 8.14
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.36
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The IUPAC name of 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid (CID 67250677) is 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid.

What is the SMILES notation for 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The canonical SMILES for 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is Cc1nc(C(=O)N2Cc3cc4c(cc3C[C@H]2C(=O)NC(Cc2ccc(-c3ccnc(C)c3C)cc2)C(=O)O)OC[C@H](c2ccc(OCCc3ccc(Cl)cc3)cc2)O4)c(C)o1.

What is the InChIKey of 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

The InChIKey is CIIOGNHVOLQBJT-XSTHAYRHSA-N. The full InChI is InChI=1S/C48H45ClN4O8/c1-27-28(2)50-19-17-39(27)33-9-5-32(6-10-33)21-40(48(56)57)52-46(54)41-22-35-23-42-43(24-36(35)25-53(41)47(55)45-29(3)60-30(4)51-45)61-44(26-59-42)34-11-15-38(16-12-34)58-20-18-31-7-13-37(49)14-8-31/h5-17,19,23-24,40-41,44H,18,20-22,25-26H2,1-4H3,(H,52,54)(H,56,57)/t40?,41-,44+/m0/s1.

What are the key properties of 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid?

2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid has a molecular weight of 841.36 g/mol, XLogP of 8.14, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S,8S)-3-[4-[2-(4-chlorophenyl)ethoxy]phenyl]-7-(2,5-dimethyl-1,3-oxazole-4-carbonyl)-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-8-carbonyl]amino]-3-[4-(2,3-dimethyl-4-pyridinyl)phenyl]propanoic acid is sourced from PubChem (CID 67250677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).