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

C32H32Cl2N6O3 — CID 170972192

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

5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (PubChem CID 170972192) has the molecular formula C32H32Cl2N6O3 and a molecular weight of 619.55 g/mol. Its IUPAC name is 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
• PubChem CID: 170972192
• Molecular Formula: C32H32Cl2N6O3
• Molecular Weight: 619.55 g/mol
• Exact Mass: 618.19
• IUPAC Name: 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-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)CN(C)C[C@@H]3C)nn1-c1cc(Cl)cc(Cl)c1)CC2
• InChI: InChI=1S/C32H32Cl2N6O3/c1-17-15-38(3)16-18(2)39(17)32(42)29-25-6-5-19-8-28(43-4)26(20-7-21(31(35)41)14-36-13-20)12-27(19)30(25)40(37-29)24-10-22(33)9-23(34)11-24/h7-14,17-18H,5-6,15-16H2,1-4H3,(H2,35,41)/t17-,18+
• InChIKey: QLLDOSBEDCBCMP-HDICACEKSA-N
• XLogP: 5.28
• TPSA: 106.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.55
LogP ≤ 5	5.28
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-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?

The IUPAC name of 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide (CID 170972192) is 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-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-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide?

The canonical SMILES for 5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-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)CN(C)C[C@@H]3C)nn1-c1cc(Cl)cc(Cl)c1)CC2.

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

The InChIKey is QLLDOSBEDCBCMP-HDICACEKSA-N. The full InChI is InChI=1S/C32H32Cl2N6O3/c1-17-15-38(3)16-18(2)39(17)32(42)29-25-6-5-19-8-28(43-4)26(20-7-21(31(35)41)14-36-13-20)12-27(19)30(25)40(37-29)24-10-22(33)9-23(34)11-24/h7-14,17-18H,5-6,15-16H2,1-4H3,(H2,35,41)/t17-,18+.

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

5-[1-(3,5-dichlorophenyl)-7-methoxy-3-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide has a molecular weight of 619.55 g/mol, XLogP of 5.28, 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-[(2R,6S)-2,4,6-trimethylpiperazine-1-carbonyl]-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide is sourced from PubChem (CID 170972192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).