[4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol

C25H38N6O2 — CID 138485062

IUPAC[4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1C1CCC(c2cnn(C3CCC(N4CC5(CCOC5)C4)CC3)c2)CC1
InChIInChI=1S/C25H38N6O2/c1-29-23(14-32)27-28-24(29)19-4-2-18(3-5-19)20-12-26-31(13-20)22-8-6-21(7-9-22)30-15-25(16-30)10-11-33-17-25/h12-13,18-19,21-22,32H,2-11,14-17H2,1H3
InChIKeyUJDQNMUHJYSJRA-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.15
Rot. Bonds5

About [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol

[4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 138485062) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol
PubChem CID138485062
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name[4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1C1CCC(c2cnn(C3CCC(N4CC5(CCOC5)C4)CC3)c2)CC1
InChIInChI=1S/C25H38N6O2/c1-29-23(14-32)27-28-24(29)19-4-2-18(3-5-19)20-12-26-31(13-20)22-8-6-21(7-9-22)30-15-25(16-30)10-11-33-17-25/h12-13,18-19,21-22,32H,2-11,14-17H2,1H3
InChIKeyUJDQNMUHJYSJRA-UHFFFAOYSA-N
XLogP3.15
TPSA81.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol (CID 138485062) is [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1C1CCC(c2cnn(C3CCC(N4CC5(CCOC5)C4)CC3)c2)CC1.
What is the InChIKey of [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is UJDQNMUHJYSJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-29-23(14-32)27-28-24(29)19-4-2-18(3-5-19)20-12-26-31(13-20)22-8-6-21(7-9-22)30-15-25(16-30)10-11-33-17-25/h12-13,18-19,21-22,32H,2-11,14-17H2,1H3.
What are the key properties of [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol?
[4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 454.62 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[4-[1-[4-(6-oxa-2-azaspiro[3.4]octan-2-yl)cyclohexyl]pyrazol-4-yl]cyclohexyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 138485062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).