1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone

C56H57N11O8S2 — CID 155263650

IUPAC1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc2c(cc1-c1cnn(C3CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)Cc3cc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCN(C(C)=O)CC6(C)C)nn(-c6ccsc6)c4-5)nn3C)nn1-c1ccsc1)CO2
InChIInChI=1S/C56H57N11O8S2/c1-32(68)62-12-13-63(55(2,3)30-62)53(69)49-42-26-75-48-22-46(72-7)39(20-41(48)52(42)67(59-49)36-11-17-77-29-36)44-18-37(61(5)58-44)23-56(4)31-73-15-14-64(56)54(70)50-43-27-74-47-21-45(71-6)38(33-24-57-65(25-33)34-8-9-34)19-40(47)51(43)66(60-50)35-10-16-76-28-35/h10-11,16-22,24-25,28-29,34H,8-9,12-15,23,26-27,30-31H2,1-7H3
InChIKeyHSWMFLKCUDFJFU-UHFFFAOYSA-N
MW1076.27 g/mol
LogP8.47
Rot. Bonds11

About 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone

1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone (PubChem CID 155263650) has the molecular formula C56H57N11O8S2 and a molecular weight of 1076.27 g/mol. Its IUPAC name is 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone
PubChem CID155263650
Molecular FormulaC56H57N11O8S2
Molecular Weight1076.27 g/mol
Exact Mass1075.38
IUPAC Name1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone
SMILESCOc1cc2c(cc1-c1cnn(C3CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)Cc3cc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCN(C(C)=O)CC6(C)C)nn(-c6ccsc6)c4-5)nn3C)nn1-c1ccsc1)CO2
InChIInChI=1S/C56H57N11O8S2/c1-32(68)62-12-13-63(55(2,3)30-62)53(69)49-42-26-75-48-22-46(72-7)39(20-41(48)52(42)67(59-49)36-11-17-77-29-36)44-18-37(61(5)58-44)23-56(4)31-73-15-14-64(56)54(70)50-43-27-74-47-21-45(71-6)38(33-24-57-65(25-33)34-8-9-34)19-40(47)51(43)66(60-50)35-10-16-76-28-35/h10-11,16-22,24-25,28-29,34H,8-9,12-15,23,26-27,30-31H2,1-7H3
InChIKeyHSWMFLKCUDFJFU-UHFFFAOYSA-N
XLogP8.47
TPSA178.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001076.27
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone (CID 155263650) is 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone is COc1cc2c(cc1-c1cnn(C3CC3)c1)-c1c(c(C(=O)N3CCOCC3(C)Cc3cc(-c4cc5c(cc4OC)OCc4c(C(=O)N6CCN(C(C)=O)CC6(C)C)nn(-c6ccsc6)c4-5)nn3C)nn1-c1ccsc1)CO2.
What is the InChIKey of 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone?
The InChIKey is HSWMFLKCUDFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57N11O8S2/c1-32(68)62-12-13-63(55(2,3)30-62)53(69)49-42-26-75-48-22-46(72-7)39(20-41(48)52(42)67(59-49)36-11-17-77-29-36)44-18-37(61(5)58-44)23-56(4)31-73-15-14-64(56)54(70)50-43-27-74-47-21-45(71-6)38(33-24-57-65(25-33)34-8-9-34)19-40(47)51(43)66(60-50)35-10-16-76-28-35/h10-11,16-22,24-25,28-29,34H,8-9,12-15,23,26-27,30-31H2,1-7H3.
What are the key properties of 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone?
1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone has a molecular weight of 1076.27 g/mol, XLogP of 8.47, 11 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[5-[[4-[8-(1-cyclopropylpyrazol-4-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3-methylmorpholin-3-yl]methyl]-1-methylpyrazol-3-yl]-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 155263650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).