1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile

C63H67N11O7 — CID 155208229

IUPAC1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile
SMILESCOC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC(C2CC2(C#N)CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)C1
InChIInChI=1S/C63H67N11O7/c1-60(71-33-38(31-65-71)26-40-10-12-48-54-43(40)6-4-8-45(54)58(79)73(48)50-14-16-52(75)67-56(50)77)18-22-69(23-19-60)36-62(35-64)30-47(62)42-28-63(29-42,81-3)37-70-24-20-61(2,21-25-70)72-34-39(32-66-72)27-41-11-13-49-55-44(41)7-5-9-46(55)59(80)74(49)51-15-17-53(76)68-57(51)78/h4-13,31-34,42,47,50-51H,14-30,36-37H2,1-3H3,(H,67,75,77)(H,68,76,78)
InChIKeyFYAOCCLNDHVLDN-UHFFFAOYSA-N
MW1090.30 g/mol
LogP6.75
Rot. Bonds14

About 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile

1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile (PubChem CID 155208229) has the molecular formula C63H67N11O7 and a molecular weight of 1090.30 g/mol. Its IUPAC name is 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile
PubChem CID155208229
Molecular FormulaC63H67N11O7
Molecular Weight1090.30 g/mol
Exact Mass1089.52
IUPAC Name1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile
SMILESCOC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC(C2CC2(C#N)CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)C1
InChIInChI=1S/C63H67N11O7/c1-60(71-33-38(31-65-71)26-40-10-12-48-54-43(40)6-4-8-45(54)58(79)73(48)50-14-16-52(75)67-56(50)77)18-22-69(23-19-60)36-62(35-64)30-47(62)42-28-63(29-42,81-3)37-70-24-20-61(2,21-25-70)72-34-39(32-66-72)27-41-11-13-49-55-44(41)7-5-9-46(55)59(80)74(49)51-15-17-53(76)68-57(51)78/h4-13,31-34,42,47,50-51H,14-30,36-37H2,1-3H3,(H,67,75,77)(H,68,76,78)
InChIKeyFYAOCCLNDHVLDN-UHFFFAOYSA-N
XLogP6.75
TPSA208.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.30
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile (CID 155208229) is 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile is COC1(CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)CC(C2CC2(C#N)CN2CCC(C)(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=O)NC4=O)cn3)CC2)C1.
What is the InChIKey of 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile?
The InChIKey is FYAOCCLNDHVLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H67N11O7/c1-60(71-33-38(31-65-71)26-40-10-12-48-54-43(40)6-4-8-45(54)58(79)73(48)50-14-16-52(75)67-56(50)77)18-22-69(23-19-60)36-62(35-64)30-47(62)42-28-63(29-42,81-3)37-70-24-20-61(2,21-25-70)72-34-39(32-66-72)27-41-11-13-49-55-44(41)7-5-9-46(55)59(80)74(49)51-15-17-53(76)68-57(51)78/h4-13,31-34,42,47,50-51H,14-30,36-37H2,1-3H3,(H,67,75,77)(H,68,76,78).
What are the key properties of 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile?
1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile has a molecular weight of 1090.30 g/mol, XLogP of 6.75, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-2-[3-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-methylpiperidin-1-yl]methyl]-3-methoxycyclobutyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 155208229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).