bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide

C70H68Cl3N21O7 — CID 157485185

About bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide

bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide (PubChem CID 157485185) has the molecular formula C70H68Cl3N21O7 and a molecular weight of 1421.81 g/mol. Its IUPAC name is bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide.

Molecular Properties

• Compound Name: bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide
• PubChem CID: 157485185
• Molecular Formula: C70H68Cl3N21O7
• Molecular Weight: 1421.81 g/mol
• Exact Mass: 1419.47
• IUPAC Name: bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide
• SMILES: CC(=O)Nc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)NCc1c(C)cc(N)nc1C.CC(=O)Nc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)NCc1c(C)cc(N)nc1C.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-]
• InChI: InChI=1S/2C24H24ClN7O2.C22H20ClN7O3/c2*1-13-6-22(26)29-14(2)19(13)10-28-24(34)23-21(30-15(3)33)12-32(31-23)11-16-4-5-20-17(7-16)8-18(25)9-27-20;1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18/h2*4-9,12H,10-11H2,1-3H3,(H2,26,29)(H,28,34)(H,30,33);3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31)
• InChIKey: BWQABVTVYOSMER-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 397.50 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1421.81
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide?

The IUPAC name of bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide (CID 157485185) is bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide.

What is the SMILES notation for bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide?

The canonical SMILES for bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide is CC(=O)Nc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)NCc1c(C)cc(N)nc1C.CC(=O)Nc1cn(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)NCc1c(C)cc(N)nc1C.Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].

What is the InChIKey of bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide?

The InChIKey is BWQABVTVYOSMER-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H24ClN7O2.C22H20ClN7O3/c2*1-13-6-22(26)29-14(2)19(13)10-28-24(34)23-21(30-15(3)33)12-32(31-23)11-16-4-5-20-17(7-16)8-18(25)9-27-20;1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18/h2*4-9,12H,10-11H2,1-3H3,(H2,26,29)(H,28,34)(H,30,33);3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31).

What are the key properties of bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide?

bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide has a molecular weight of 1421.81 g/mol, XLogP of 10.80, 18 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-acetamido-N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carboxamide);N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide is sourced from PubChem (CID 157485185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).