bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide

C66H53N15O14S3+2 — CID 159538684

About bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide

bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide (PubChem CID 159538684) has the molecular formula C66H53N15O14S3+2 and a molecular weight of 1376.44 g/mol. Its IUPAC name is bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide
• PubChem CID: 159538684
• Molecular Formula: C66H53N15O14S3+2
• Molecular Weight: 1376.44 g/mol
• Exact Mass: 1375.30
• IUPAC Name: bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide
• SMILES: O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O.O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O.O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3cccnc3)c2)c2ncccc2c1=O
• InChI: InChI=1S/2C22H17N5O5S.C22H17N5O4S/c2*28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17;28-20-18-7-3-11-24-21(18)27(26-19(20)22(29)25-14-8-9-14)15-4-1-5-16(12-15)32(30,31)17-6-2-10-23-13-17/h2*1-7,10-14H,8-9H2,(H-,24,29,30);1-7,10-14H,8-9H2,(H,25,29)/p+2
• InChIKey: YNMFPKLQRUAOFH-UHFFFAOYSA-P
• XLogP: 3.96
• TPSA: 394.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 15
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1376.44
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide?

The IUPAC name of bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide (CID 159538684) is bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide.

What is the SMILES notation for bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide?

The canonical SMILES for bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide is O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O.O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3ccc[n+](O)c3)c2)c2ncccc2c1=O.O=C(NC1CC1)c1nn(-c2cccc(S(=O)(=O)c3cccnc3)c2)c2ncccc2c1=O.

What is the InChIKey of bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide?

The InChIKey is YNMFPKLQRUAOFH-UHFFFAOYSA-P. The full InChI is InChI=1S/2C22H17N5O5S.C22H17N5O4S/c2*28-20-18-7-2-10-23-21(18)27(25-19(20)22(29)24-14-8-9-14)15-4-1-5-16(12-15)33(31,32)17-6-3-11-26(30)13-17;28-20-18-7-3-11-24-21(18)27(26-19(20)22(29)25-14-8-9-14)15-4-1-5-16(12-15)32(30,31)17-6-2-10-23-13-17/h2*1-7,10-14H,8-9H2,(H-,24,29,30);1-7,10-14H,8-9H2,(H,25,29)/p+2.

What are the key properties of bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide?

bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide has a molecular weight of 1376.44 g/mol, XLogP of 3.96, 15 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-cyclopropyl-1-[3-(1-hydroxypyridin-1-ium-3-yl)sulfonylphenyl]-4-oxopyrido[2,3-c]pyridazine-3-carboxamide);N-cyclopropyl-4-oxo-1-(3-pyridin-3-ylsulfonylphenyl)pyrido[2,3-c]pyridazine-3-carboxamide is sourced from PubChem (CID 159538684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).