2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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

C50H47ClN4O8 — CID 66719957

About 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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-[(4-chlorophenyl)-cyclopropylmethoxy]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 66719957) has the molecular formula C50H47ClN4O8 and a molecular weight of 867.40 g/mol. Its IUPAC name is 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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-[(4-chlorophenyl)-cyclopropylmethoxy]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: 66719957
• Molecular Formula: C50H47ClN4O8
• Molecular Weight: 867.40 g/mol
• Exact Mass: 866.31
• IUPAC Name: 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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(OC(c3ccc(Cl)cc3)C3CC3)cc2)O4)c(C)o1
• InChI: InChI=1S/C50H47ClN4O8/c1-27-28(2)52-20-19-40(27)32-7-5-31(6-8-32)21-41(50(58)59)54-48(56)42-22-36-23-43-44(24-37(36)25-55(42)49(57)46-29(3)61-30(4)53-46)63-45(26-60-43)33-13-17-39(18-14-33)62-47(34-9-10-34)35-11-15-38(51)16-12-35/h5-8,11-20,23-24,34,41-42,45,47H,9-10,21-22,25-26H2,1-4H3,(H,54,56)(H,58,59)/t41?,42-,45+,47?/m0/s1
• InChIKey: ABUWOWJXKZTJPG-SRIFAQNTSA-N
• XLogP: 9.05
• TPSA: 153.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.40
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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-[(4-chlorophenyl)-cyclopropylmethoxy]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 66719957) is 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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-[(4-chlorophenyl)-cyclopropylmethoxy]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-[(4-chlorophenyl)-cyclopropylmethoxy]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(OC(c3ccc(Cl)cc3)C3CC3)cc2)O4)c(C)o1.

What is the InChIKey of 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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 ABUWOWJXKZTJPG-SRIFAQNTSA-N. The full InChI is InChI=1S/C50H47ClN4O8/c1-27-28(2)52-20-19-40(27)32-7-5-31(6-8-32)21-41(50(58)59)54-48(56)42-22-36-23-43-44(24-37(36)25-55(42)49(57)46-29(3)61-30(4)53-46)63-45(26-60-43)33-13-17-39(18-14-33)62-47(34-9-10-34)35-11-15-38(51)16-12-35/h5-8,11-20,23-24,34,41-42,45,47H,9-10,21-22,25-26H2,1-4H3,(H,54,56)(H,58,59)/t41?,42-,45+,47?/m0/s1.

What are the key properties of 2-[[(3S,8S)-3-[4-[(4-chlorophenyl)-cyclopropylmethoxy]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-[(4-chlorophenyl)-cyclopropylmethoxy]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 867.40 g/mol, XLogP of 9.05, 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-[(4-chlorophenyl)-cyclopropylmethoxy]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 66719957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).