1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one

C52H60N6O2 — CID 167187583

IUPAC1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
SMILESCC(C)(C)CC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4CC(C)(C)CC3CCC(n4cc(Cc5ccc6c7c(cccc57)C(=O)N6)cn4)CC3)cn2)CC1
InChIInChI=1S/C52H60N6O2/c1-51(2,3)26-33-12-18-39(19-13-33)57-31-36(29-54-57)25-38-17-23-46-48-42(38)9-7-11-44(48)50(60)56(46)32-52(4,5)27-34-14-20-40(21-15-34)58-30-35(28-53-58)24-37-16-22-45-47-41(37)8-6-10-43(47)49(59)55-45/h6-11,16-17,22-23,28-31,33-34,39-40H,12-15,18-21,24-27,32H2,1-5H3,(H,55,59)
InChIKeyGMRWNYTWKWISLV-UHFFFAOYSA-N
MW801.09 g/mol
LogP12.11
Rot. Bonds11

About 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one

1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one (PubChem CID 167187583) has the molecular formula C52H60N6O2 and a molecular weight of 801.09 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
PubChem CID167187583
Molecular FormulaC52H60N6O2
Molecular Weight801.09 g/mol
Exact Mass800.48
IUPAC Name1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one
SMILESCC(C)(C)CC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4CC(C)(C)CC3CCC(n4cc(Cc5ccc6c7c(cccc57)C(=O)N6)cn4)CC3)cn2)CC1
InChIInChI=1S/C52H60N6O2/c1-51(2,3)26-33-12-18-39(19-13-33)57-31-36(29-54-57)25-38-17-23-46-48-42(38)9-7-11-44(48)50(60)56(46)32-52(4,5)27-34-14-20-40(21-15-34)58-30-35(28-53-58)24-37-16-22-45-47-41(37)8-6-10-43(47)49(59)55-45/h6-11,16-17,22-23,28-31,33-34,39-40H,12-15,18-21,24-27,32H2,1-5H3,(H,55,59)
InChIKeyGMRWNYTWKWISLV-UHFFFAOYSA-N
XLogP12.11
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.09
LogP ≤ 512.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
The IUPAC name of 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one (CID 167187583) is 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one.
What is the SMILES notation for 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
The canonical SMILES for 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one is CC(C)(C)CC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4CC(C)(C)CC3CCC(n4cc(Cc5ccc6c7c(cccc57)C(=O)N6)cn4)CC3)cn2)CC1.
What is the InChIKey of 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
The InChIKey is GMRWNYTWKWISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N6O2/c1-51(2,3)26-33-12-18-39(19-13-33)57-31-36(29-54-57)25-38-17-23-46-48-42(38)9-7-11-44(48)50(60)56(46)32-52(4,5)27-34-14-20-40(21-15-34)58-30-35(28-53-58)24-37-16-22-45-47-41(37)8-6-10-43(47)49(59)55-45/h6-11,16-17,22-23,28-31,33-34,39-40H,12-15,18-21,24-27,32H2,1-5H3,(H,55,59).
What are the key properties of 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one?
1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 801.09 g/mol, XLogP of 12.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]cyclohexyl]propyl]-6-[[1-[4-(2,2-dimethylpropyl)cyclohexyl]pyrazol-4-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 167187583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).