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

C31H28Cl2N6O4 — CID 170972064

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

5-[1-(3,5-dichlorophenyl)-3-[(2S,6S)-2,6-dimethyl-3-oxopiperazine-1-carbonyl]-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972064) has the molecular formula C31H28Cl2N6O4 and a molecular weight of 619.51 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-3-[(2S,6S)-2,6-dimethyl-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-[(2S,6S)-2,6-dimethyl-3-oxopiperazine-1-carbonyl]-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170972064
• Molecular Formula: C31H28Cl2N6O4
• Molecular Weight: 619.51 g/mol
• Exact Mass: 618.15
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-3-[(2S,6S)-2,6-dimethyl-3-oxopiperazine-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)N3[C@@H](C)CNC(=O)[C@@H]3C)nn1-c1cc(Cl)cc(Cl)c1)CC2
• InChI: InChI=1S/C31H28Cl2N6O4/c1-15-12-36-30(41)16(2)38(15)31(42)27-23-5-4-17-7-26(43-3)24(18-6-19(29(34)40)14-35-13-18)11-25(17)28(23)39(37-27)22-9-20(32)8-21(33)10-22/h6-11,13-16H,4-5,12H2,1-3H3,(H2,34,40)(H,36,41)/t15-,16-/m0/s1
• InChIKey: ACSDZTXNLOWSBV-HOTGVXAUSA-N
• XLogP: 4.46
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• 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-[(2S,6S)-2,6-dimethyl-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-[(2S,6S)-2,6-dimethyl-3-oxopiperazine-1-carbonyl]-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972064) is 5-[1-(3,5-dichlorophenyl)-3-[(2S,6S)-2,6-dimethyl-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-[(2S,6S)-2,6-dimethyl-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-[(2S,6S)-2,6-dimethyl-3-oxopiperazine-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)N3[C@@H](C)CNC(=O)[C@@H]3C)nn1-c1cc(Cl)cc(Cl)c1)CC2.

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

The InChIKey is ACSDZTXNLOWSBV-HOTGVXAUSA-N. The full InChI is InChI=1S/C31H28Cl2N6O4/c1-15-12-36-30(41)16(2)38(15)31(42)27-23-5-4-17-7-26(43-3)24(18-6-19(29(34)40)14-35-13-18)11-25(17)28(23)39(37-27)22-9-20(32)8-21(33)10-22/h6-11,13-16H,4-5,12H2,1-3H3,(H2,34,40)(H,36,41)/t15-,16-/m0/s1.

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

5-[1-(3,5-dichlorophenyl)-3-[(2S,6S)-2,6-dimethyl-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, 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-[(2S,6S)-2,6-dimethyl-3-oxopiperazine-1-carbonyl]-7-methoxy-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).