2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

C19H31N5O2 — CID 70735202

IUPAC2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cnnc1CN1CCC2(CCC(=O)N(C3CCC(O)CC3)C2)CC1
InChIInChI=1S/C19H31N5O2/c1-22-14-20-21-17(22)12-23-10-8-19(9-11-23)7-6-18(26)24(13-19)15-2-4-16(25)5-3-15/h14-16,25H,2-13H2,1H3
InChIKeyHCWYRDHYUVFTJA-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.32
Rot. Bonds3

About 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 70735202) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID70735202
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC Name2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
SMILESCn1cnnc1CN1CCC2(CCC(=O)N(C3CCC(O)CC3)C2)CC1
InChIInChI=1S/C19H31N5O2/c1-22-14-20-21-17(22)12-23-10-8-19(9-11-23)7-6-18(26)24(13-19)15-2-4-16(25)5-3-15/h14-16,25H,2-13H2,1H3
InChIKeyHCWYRDHYUVFTJA-UHFFFAOYSA-N
XLogP1.32
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one (CID 70735202) is 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is Cn1cnnc1CN1CCC2(CCC(=O)N(C3CCC(O)CC3)C2)CC1.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is HCWYRDHYUVFTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-22-14-20-21-17(22)12-23-10-8-19(9-11-23)7-6-18(26)24(13-19)15-2-4-16(25)5-3-15/h14-16,25H,2-13H2,1H3.
What are the key properties of 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one?
2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 361.49 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-9-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70735202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).