[5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium

C51H45Cl2N6O9S2+ — CID 91547235

About [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium

[5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium (PubChem CID 91547235) has the molecular formula C51H45Cl2N6O9S2+ and a molecular weight of 1020.99 g/mol. Its IUPAC name is [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium.

Molecular Properties

• Compound Name: [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium
• PubChem CID: 91547235
• Molecular Formula: C51H45Cl2N6O9S2+
• Molecular Weight: 1020.99 g/mol
• Exact Mass: 1019.21
• IUPAC Name: [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium
• SMILES: C#[N+]CCCCC(=O)Nc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3CC2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)s1
• InChI: InChI=1S/C51H44Cl2N6O9S2/c1-30-50(69-51(56-30)58-47(60)5-3-4-20-55-2)70(64,65)59-27-38-25-45-44(67-29-46(68-45)36-15-17-39(18-16-36)66-28-33-10-19-40(52)41(53)21-33)24-37(38)23-43(59)48(61)57-42(49(62)63)22-31-6-11-34(12-7-31)35-13-8-32(26-54)9-14-35/h2,6-19,21,24-25,42-43,46H,3-5,20,22-23,27-29H2,1H3,(H2-,56,57,58,60,61,62,63)/p+1
• InChIKey: DVNIIQZJDWADNL-UHFFFAOYSA-O
• XLogP: 9.39
• TPSA: 201.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.99
LogP ≤ 5	9.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium?

The IUPAC name of [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium (CID 91547235) is [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium.

What is the SMILES notation for [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium?

The canonical SMILES for [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium is C#[N+]CCCCC(=O)Nc1nc(C)c(S(=O)(=O)N2Cc3cc4c(cc3CC2C(=O)NC(Cc2ccc(-c3ccc(C#N)cc3)cc2)C(=O)O)OCC(c2ccc(OCc3ccc(Cl)c(Cl)c3)cc2)O4)s1.

What is the InChIKey of [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium?

The InChIKey is DVNIIQZJDWADNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H44Cl2N6O9S2/c1-30-50(69-51(56-30)58-47(60)5-3-4-20-55-2)70(64,65)59-27-38-25-45-44(67-29-46(68-45)36-15-17-39(18-16-36)66-28-33-10-19-40(52)41(53)21-33)24-37(38)23-43(59)48(61)57-42(49(62)63)22-31-6-11-34(12-7-31)35-13-8-32(26-54)9-14-35/h2,6-19,21,24-25,42-43,46H,3-5,20,22-23,27-29H2,1H3,(H2-,56,57,58,60,61,62,63)/p+1.

What are the key properties of [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium?

[5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium has a molecular weight of 1020.99 g/mol, XLogP of 9.39, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-[[8-[[1-carboxy-2-[4-(4-cyanophenyl)phenyl]ethyl]carbamoyl]-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]isoquinolin-7-yl]sulfonyl]-4-methyl-1,3-thiazol-2-yl]amino]-5-oxopentyl]-methylidyneazanium is sourced from PubChem (CID 91547235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).