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

C31H28Cl2N6O4 — CID 170971777

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

5-[1-(3,5-dichlorophenyl)-3-(2-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170971777) has the molecular formula C31H28Cl2N6O4 and a molecular weight of 619.51 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-3-(2-ethyl-3-oxopiperazine-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-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170971777
• Molecular Formula: C31H28Cl2N6O4
• Molecular Weight: 619.51 g/mol
• Exact Mass: 618.15
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-3-(2-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• SMILES: CCC1C(=O)NCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1cc(OC)c(-c3cncc(C(N)=O)c3)cc1-2
• InChI: InChI=1S/C31H28Cl2N6O4/c1-3-25-30(41)36-6-7-38(25)31(42)27-22-5-4-16-9-26(43-2)23(17-8-18(29(34)40)15-35-14-17)13-24(16)28(22)39(37-27)21-11-19(32)10-20(33)12-21/h8-15,25H,3-7H2,1-2H3,(H2,34,40)(H,36,41)
• InChIKey: IWSUZXGXGJOUPT-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.51
LogP ≤ 5	4.46
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-ethyl-3-oxopiperazine-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-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170971777) is 5-[1-(3,5-dichlorophenyl)-3-(2-ethyl-3-oxopiperazine-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-ethyl-3-oxopiperazine-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-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is CCC1C(=O)NCCN1C(=O)c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCc1cc(OC)c(-c3cncc(C(N)=O)c3)cc1-2.

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

The InChIKey is IWSUZXGXGJOUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28Cl2N6O4/c1-3-25-30(41)36-6-7-38(25)31(42)27-22-5-4-16-9-26(43-2)23(17-8-18(29(34)40)15-35-14-17)13-24(16)28(22)39(37-27)21-11-19(32)10-20(33)12-21/h8-15,25H,3-7H2,1-2H3,(H2,34,40)(H,36,41).

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

5-[1-(3,5-dichlorophenyl)-3-(2-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 619.51 g/mol, XLogP of 4.46, 6 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-ethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170971777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).