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

C29H24Cl2N6O4 — CID 170972115

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

5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972115) has the molecular formula C29H24Cl2N6O4 and a molecular weight of 591.46 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170972115
• Molecular Formula: C29H24Cl2N6O4
• Molecular Weight: 591.46 g/mol
• Exact Mass: 590.12
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCNC(=O)C3)nn1-c1cc(Cl)cc(Cl)c1)CC2
• InChI: InChI=1S/C29H24Cl2N6O4/c1-41-24-7-15-2-3-21-26(29(40)36-5-4-34-25(38)14-36)35-37(20-9-18(30)8-19(31)10-20)27(21)23(15)11-22(24)16-6-17(28(32)39)13-33-12-16/h6-13H,2-5,14H2,1H3,(H2,32,39)(H,34,38)
• InChIKey: WRSAXXHRFNZQLS-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.46
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972115) is 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCNC(=O)C3)nn1-c1cc(Cl)cc(Cl)c1)CC2.

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

The InChIKey is WRSAXXHRFNZQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24Cl2N6O4/c1-41-24-7-15-2-3-21-26(29(40)36-5-4-34-25(38)14-36)35-37(20-9-18(30)8-19(31)10-20)27(21)23(15)11-22(24)16-6-17(28(32)39)13-33-12-16/h6-13H,2-5,14H2,1H3,(H2,32,39)(H,34,38).

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

5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 591.46 g/mol, XLogP of 3.69, 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)-7-methoxy-3-(3-oxopiperazine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).