2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

C18H29N5O2 — CID 72938595

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1nnc(CN2CCC3(CCCN(C4CCOCC4)C3=O)C2)n1C
InChIInChI=1S/C18H29N5O2/c1-14-19-20-16(21(14)2)12-22-9-7-18(13-22)6-3-8-23(17(18)24)15-4-10-25-11-5-15/h15H,3-13H2,1-2H3
InChIKeyRXOHVMXQCITRNR-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.12
Rot. Bonds3

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 72938595) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
PubChem CID72938595
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1nnc(CN2CCC3(CCCN(C4CCOCC4)C3=O)C2)n1C
InChIInChI=1S/C18H29N5O2/c1-14-19-20-16(21(14)2)12-22-9-7-18(13-22)6-3-8-23(17(18)24)15-4-10-25-11-5-15/h15H,3-13H2,1-2H3
InChIKeyRXOHVMXQCITRNR-UHFFFAOYSA-N
XLogP1.12
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one (CID 72938595) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one is Cc1nnc(CN2CCC3(CCCN(C4CCOCC4)C3=O)C2)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is RXOHVMXQCITRNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14-19-20-16(21(14)2)12-22-9-7-18(13-22)6-3-8-23(17(18)24)15-4-10-25-11-5-15/h15H,3-13H2,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 347.46 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-7-(oxan-4-yl)-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 72938595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).