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

C30H25Cl2N5O4 — CID 170972014

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

5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972014) has the molecular formula C30H25Cl2N5O4 and a molecular weight of 590.47 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-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-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170972014
• Molecular Formula: C30H25Cl2N5O4
• Molecular Weight: 590.47 g/mol
• Exact Mass: 589.13
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• SMILES: COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCCC(=O)C3)nn1-c1cc(Cl)cc(Cl)c1)CC2
• InChI: InChI=1S/C30H25Cl2N5O4/c1-41-26-8-16-4-5-23-27(30(40)36-6-2-3-22(38)15-36)35-37(21-10-19(31)9-20(32)11-21)28(23)25(16)12-24(26)17-7-18(29(33)39)14-34-13-17/h7-14H,2-6,15H2,1H3,(H2,33,39)
• InChIKey: XICFLMGQJCFGSU-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 120.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.47
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-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-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972014) is 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-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-oxopiperidine-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-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is COc1cc2c(cc1-c1cncc(C(N)=O)c1)-c1c(c(C(=O)N3CCCC(=O)C3)nn1-c1cc(Cl)cc(Cl)c1)CC2.

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

The InChIKey is XICFLMGQJCFGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl2N5O4/c1-41-26-8-16-4-5-23-27(30(40)36-6-2-3-22(38)15-36)35-37(21-10-19(31)9-20(32)11-21)28(23)25(16)12-24(26)17-7-18(29(33)39)14-34-13-17/h7-14H,2-6,15H2,1H3,(H2,33,39).

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

5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 590.47 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 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-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).