5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide

C31H30Cl2N6O3 — CID 170972130

About 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide

5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972130) has the molecular formula C31H30Cl2N6O3 and a molecular weight of 605.53 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170972130
• Molecular Formula: C31H30Cl2N6O3
• Molecular Weight: 605.53 g/mol
• Exact Mass: 604.18
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3C(C)CNCC3C)nn1-c1cc(Cl)cc(Cl)c1)CC2
• InChI: InChI=1S/C31H30Cl2N6O3/c1-16-12-35-13-17(2)38(16)31(41)28-24-5-4-18-7-27(42-3)25(19-6-20(30(34)40)15-36-14-19)11-26(18)29(24)39(37-28)23-9-21(32)8-22(33)10-23/h6-11,14-17,35H,4-5,12-13H2,1-3H3,(H2,34,40)
• InChIKey: CNFMHKHHZOHVLE-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 115.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?

The IUPAC name of 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972130) is 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

What is the SMILES notation for 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3C(C)CNCC3C)nn1-c1cc(Cl)cc(Cl)c1)CC2.

What is the InChIKey of 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?

The InChIKey is CNFMHKHHZOHVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N6O3/c1-16-12-35-13-17(2)38(16)31(41)28-24-5-4-18-7-27(42-3)25(19-6-20(30(34)40)15-36-14-19)11-26(18)29(24)39(37-28)23-9-21(32)8-22(33)10-23/h6-11,14-17,35H,4-5,12-13H2,1-3H3,(H2,34,40).

What are the key properties of 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?

5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 605.53 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(3,5-dichlorophenyl)-3-(2,6-dimethylpiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).