(3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid

C42H37Cl2N3O8 — CID 91551389

About (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid

(3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid (PubChem CID 91551389) has the molecular formula C42H37Cl2N3O8 and a molecular weight of 782.68 g/mol. Its IUPAC name is (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid
• PubChem CID: 91551389
• Molecular Formula: C42H37Cl2N3O8
• Molecular Weight: 782.68 g/mol
• Exact Mass: 781.20
• IUPAC Name: (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid
• SMILES: Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)O)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C
• InChI: InChI=1S/C42H37Cl2N3O8/c1-23-24(2)45-14-13-32(23)27-6-3-25(4-7-27)16-35(41(49)50)46-40(48)36-17-29-18-37-38(19-30(29)20-47(36)42(51)52)55-39(22-54-37)28-8-10-31(11-9-28)53-21-26-5-12-33(43)34(44)15-26/h3-15,18-19,35-36,39H,16-17,20-22H2,1-2H3,(H,46,48)(H,49,50)(H,51,52)/t35-,36-,39+/m0/s1
• InChIKey: WKAXQZVOROMFLX-VHYZKNOSSA-N
• XLogP: 7.98
• TPSA: 147.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.68
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?

The IUPAC name of (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid (CID 91551389) is (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid.

What is the SMILES notation for (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?

The canonical SMILES for (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid is Cc1nccc(-c2ccc(C[C@H](NC(=O)[C@@H]3Cc4cc5c(cc4CN3C(=O)O)O[C@@H](c3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)CO5)C(=O)O)cc2)c1C.

What is the InChIKey of (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?

The InChIKey is WKAXQZVOROMFLX-VHYZKNOSSA-N. The full InChI is InChI=1S/C42H37Cl2N3O8/c1-23-24(2)45-14-13-32(23)27-6-3-25(4-7-27)16-35(41(49)50)46-40(48)36-17-29-18-37-38(19-30(29)20-47(36)42(51)52)55-39(22-54-37)28-8-10-31(11-9-28)53-21-26-5-12-33(43)34(44)15-26/h3-15,18-19,35-36,39H,16-17,20-22H2,1-2H3,(H,46,48)(H,49,50)(H,51,52)/t35-,36-,39+/m0/s1.

What are the key properties of (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid?

(3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid has a molecular weight of 782.68 g/mol, XLogP of 7.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8S)-8-[[(1S)-1-carboxy-2-[4-(2,3-dimethyl-4-pyridinyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinoline-7-carboxylic acid is sourced from PubChem (CID 91551389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).