(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C53H55N11O6S2 — CID 155263742

About (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 155263742) has the molecular formula C53H55N11O6S2 and a molecular weight of 1006.23 g/mol. Its IUPAC name is (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

• Compound Name: (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• PubChem CID: 155263742
• Molecular Formula: C53H55N11O6S2
• Molecular Weight: 1006.23 g/mol
• Exact Mass: 1005.38
• IUPAC Name: (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
• SMILES: COc1cc2c(cc1-c1ccn(CCC3(C)CNCCN3C(=O)c3nn(-c4ccsc4)c4c3COc3cc(OC)c(-c5ccn(C)n5)cc3-4)c1)-c1c(c(C(=O)N3CCNCC3(C)C)nn1-c1ccsc1)CO2
• InChI: InChI=1S/C53H55N11O6S2/c1-52(2)30-54-12-17-61(52)50(65)46-39-26-69-44-23-42(67-5)35(21-37(44)48(39)63(57-46)33-9-19-71-28-33)32-7-15-60(25-32)16-11-53(3)31-55-13-18-62(53)51(66)47-40-27-70-45-24-43(68-6)36(41-8-14-59(4)56-41)22-38(45)49(40)64(58-47)34-10-20-72-29-34/h7-10,14-15,19-25,28-29,54-55H,11-13,16-18,26-27,30-31H2,1-6H3
• InChIKey: QGUCXMDZHMGHBW-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 159.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.23
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The IUPAC name of (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 155263742) is (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

What is the SMILES notation for (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The canonical SMILES for (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1-c1ccn(CCC3(C)CNCCN3C(=O)c3nn(-c4ccsc4)c4c3COc3cc(OC)c(-c5ccn(C)n5)cc3-4)c1)-c1c(c(C(=O)N3CCNCC3(C)C)nn1-c1ccsc1)CO2.

What is the InChIKey of (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

The InChIKey is QGUCXMDZHMGHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H55N11O6S2/c1-52(2)30-54-12-17-61(52)50(65)46-39-26-69-44-23-42(67-5)35(21-37(44)48(39)63(57-46)33-9-19-71-28-33)32-7-15-60(25-32)16-11-53(3)31-55-13-18-62(53)51(66)47-40-27-70-45-24-43(68-6)36(41-8-14-59(4)56-41)22-38(45)49(40)64(58-47)34-10-20-72-29-34/h7-10,14-15,19-25,28-29,54-55H,11-13,16-18,26-27,30-31H2,1-6H3.

What are the key properties of (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?

(2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 1006.23 g/mol, XLogP of 7.90, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2-dimethylpiperazin-1-yl)-[7-methoxy-8-[1-[2-[1-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-2-methylpiperazin-2-yl]ethyl]pyrrol-3-yl]-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 155263742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).