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

C29H28N8O4 — CID 170972012

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

5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972012) has the molecular formula C29H28N8O4 and a molecular weight of 552.60 g/mol. Its IUPAC name is 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170972012
• Molecular Formula: C29H28N8O4
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.22
• IUPAC Name: 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-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(C)C)nn1-c1ccncn1)CC2
• InChI: InChI=1S/C29H28N8O4/c1-29(2)28(40)33-8-9-36(29)27(39)24-19-5-4-16-11-22(41-3)20(17-10-18(26(30)38)14-32-13-17)12-21(16)25(19)37(35-24)23-6-7-31-15-34-23/h6-7,10-15H,4-5,8-9H2,1-3H3,(H2,30,38)(H,33,40)
• InChIKey: BIXFRFOJNUQWBE-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 158.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972012) is 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-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(C)C)nn1-c1ccncn1)CC2.

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

The InChIKey is BIXFRFOJNUQWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O4/c1-29(2)28(40)33-8-9-36(29)27(39)24-19-5-4-16-11-22(41-3)20(17-10-18(26(30)38)14-32-13-17)12-21(16)25(19)37(35-24)23-6-7-31-15-34-23/h6-7,10-15H,4-5,8-9H2,1-3H3,(H2,30,38)(H,33,40).

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

5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 552.60 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(2,2-dimethyl-3-oxopiperazine-1-carbonyl)-7-methoxy-1-pyrimidin-4-yl-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).