6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one

C117H127N15O10 — CID 167537768

IUPAC6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.O=C1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.O=C1Nc2ccc(Cc3cnn(C4CCC(O)CC4)c3)c3cccc1c23
InChIInChI=1S/3C25H29N3O2.C21H21N3O2.C21H19N3O2/c3*1-25(2,3)30-19-10-8-18(9-11-19)28-15-16(14-26-28)13-17-7-12-22-23-20(17)5-4-6-21(23)24(29)27-22;2*25-16-7-5-15(6-8-16)24-12-13(11-22-24)10-14-4-9-19-20-17(14)2-1-3-18(20)21(26)23-19/h3*4-7,12,14-15,18-19H,8-11,13H2,1-3H3,(H,27,29);1-4,9,11-12,15-16,25H,5-8,10H2,(H,23,26);1-4,9,11-12,15H,5-8,10H2,(H,23,26)
InChIKeyATRQAPKERNEOOP-UHFFFAOYSA-N
MW1903.40 g/mol
LogP24.02
Rot. Bonds18

About 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one

6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (PubChem CID 167537768) has the molecular formula C117H127N15O10 and a molecular weight of 1903.40 g/mol. Its IUPAC name is 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.

Molecular Properties

Compound Name6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
PubChem CID167537768
Molecular FormulaC117H127N15O10
Molecular Weight1903.40 g/mol
Exact Mass1901.99
IUPAC Name6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
SMILESCC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.O=C1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.O=C1Nc2ccc(Cc3cnn(C4CCC(O)CC4)c3)c3cccc1c23
InChIInChI=1S/3C25H29N3O2.C21H21N3O2.C21H19N3O2/c3*1-25(2,3)30-19-10-8-18(9-11-19)28-15-16(14-26-28)13-17-7-12-22-23-20(17)5-4-6-21(23)24(29)27-22;2*25-16-7-5-15(6-8-16)24-12-13(11-22-24)10-14-4-9-19-20-17(14)2-1-3-18(20)21(26)23-19/h3*4-7,12,14-15,18-19H,8-11,13H2,1-3H3,(H,27,29);1-4,9,11-12,15-16,25H,5-8,10H2,(H,23,26);1-4,9,11-12,15H,5-8,10H2,(H,23,26)
InChIKeyATRQAPKERNEOOP-UHFFFAOYSA-N
XLogP24.02
TPSA299.59 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds18
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001903.40
LogP ≤ 524.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one with MolForge

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Related Compounds

6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 155194718
6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 155194815
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
bis(3-bromopiperidine-2,6-dione);bis(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);bis(3-[6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione)
CID 167696846

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The IUPAC name of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one (CID 167537768) is 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one.
What is the SMILES notation for 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The canonical SMILES for 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one is CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.CC(C)(C)OC1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.O=C1CCC(n2cc(Cc3ccc4c5c(cccc35)C(=O)N4)cn2)CC1.O=C1Nc2ccc(Cc3cnn(C4CCC(O)CC4)c3)c3cccc1c23.
What is the InChIKey of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
The InChIKey is ATRQAPKERNEOOP-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H29N3O2.C21H21N3O2.C21H19N3O2/c3*1-25(2,3)30-19-10-8-18(9-11-19)28-15-16(14-26-28)13-17-7-12-22-23-20(17)5-4-6-21(23)24(29)27-22;2*25-16-7-5-15(6-8-16)24-12-13(11-22-24)10-14-4-9-19-20-17(14)2-1-3-18(20)21(26)23-19/h3*4-7,12,14-15,18-19H,8-11,13H2,1-3H3,(H,27,29);1-4,9,11-12,15-16,25H,5-8,10H2,(H,23,26);1-4,9,11-12,15H,5-8,10H2,(H,23,26).
What are the key properties of 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one?
6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one has a molecular weight of 1903.40 g/mol, XLogP of 24.02, 18 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;tris(6-[[1-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);6-[[1-(4-oxocyclohexyl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one is sourced from PubChem (CID 167537768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).