(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone

C21H34N4O — CID 155880641

IUPAC(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCC(C)Cn1cnnc1C1CN(C(=O)C2(C)CCCCC2)CC12CCC2
InChIInChI=1S/C21H34N4O/c1-16(2)12-25-15-22-23-18(25)17-13-24(14-21(17)10-7-11-21)19(26)20(3)8-5-4-6-9-20/h15-17H,4-14H2,1-3H3
InChIKeyVTDDKLAZSNWDCZ-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.00
Rot. Bonds4

About (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone

(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (PubChem CID 155880641) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.

Molecular Properties

Compound Name(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
PubChem CID155880641
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone
SMILESCC(C)Cn1cnnc1C1CN(C(=O)C2(C)CCCCC2)CC12CCC2
InChIInChI=1S/C21H34N4O/c1-16(2)12-25-15-22-23-18(25)17-13-24(14-21(17)10-7-11-21)19(26)20(3)8-5-4-6-9-20/h15-17H,4-14H2,1-3H3
InChIKeyVTDDKLAZSNWDCZ-UHFFFAOYSA-N
XLogP4.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The IUPAC name of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone (CID 155880641) is (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone.
What is the SMILES notation for (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The canonical SMILES for (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is CC(C)Cn1cnnc1C1CN(C(=O)C2(C)CCCCC2)CC12CCC2.
What is the InChIKey of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
The InChIKey is VTDDKLAZSNWDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-16(2)12-25-15-22-23-18(25)17-13-24(14-21(17)10-7-11-21)19(26)20(3)8-5-4-6-9-20/h15-17H,4-14H2,1-3H3.
What are the key properties of (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone?
(1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone has a molecular weight of 358.53 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)-[8-[4-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-azaspiro[3.4]octan-6-yl]methanone is sourced from PubChem (CID 155880641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).