[2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C56H58N10O6S2 — CID 123389025

About [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

[2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 123389025) has the molecular formula C56H58N10O6S2 and a molecular weight of 1031.28 g/mol. Its IUPAC name is [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 123389025
• Molecular Formula: C56H58N10O6S2
• Molecular Weight: 1031.28 g/mol
• Exact Mass: 1030.40
• IUPAC Name: [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• SMILES: COc1cc2c(cc1C1=C=CCN(C)C=C1)-c1c(c(C(=O)N3CCNCC3(C)CCn3ccc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCNCC6(C)C)nn(-c6ccsc6)c4-5)c3)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C56H58N10O6S2/c1-55(2)33-57-14-20-63(55)53(67)49-43-29-71-48-27-46(70-6)40(25-42(48)52(43)65(59-49)37-11-22-73-31-37)36-10-18-62(28-36)19-13-56(3)34-58-15-21-64(56)54(68)50-44-30-72-47-26-45(69-5)39(35-8-7-16-61(4)17-9-35)24-41(47)51(44)66(60-50)38-12-23-74-32-38/h7,9-12,17-18,22-28,31-32,57-58H,13-16,19-21,29-30,33-34H2,1-6H3
• InChIKey: RXAJGJHCFIPCBS-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 145.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.28
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 123389025) is [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1C1=C=CCN(C)C=C1)-c1c(c(C(=O)N3CCNCC3(C)CCn3ccc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCNCC6(C)C)nn(-c6ccsc6)c4-5)c3)nn1-c1ccsc1)CO2.

What is the InChIKey of [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is RXAJGJHCFIPCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H58N10O6S2/c1-55(2)33-57-14-20-63(55)53(67)49-43-29-71-48-27-46(70-6)40(25-42(48)52(43)65(59-49)37-11-22-73-31-37)36-10-18-62(28-36)19-13-56(3)34-58-15-21-64(56)54(68)50-44-30-72-47-26-45(69-5)39(35-8-7-16-61(4)17-9-35)24-41(47)51(44)66(60-50)38-12-23-74-32-38/h7,9-12,17-18,22-28,31-32,57-58H,13-16,19-21,29-30,33-34H2,1-6H3.

What are the key properties of [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

[2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 1031.28 g/mol, XLogP of 8.50, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-[3-(2,2-dimethylpiperazine-1-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]pyrrol-1-yl]ethyl]-2-methylpiperazin-1-yl]-[7-methoxy-8-(1-methyl-1-azacyclohepta-2,4,5-trien-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 123389025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).