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

C18H29N5O — CID 97142207

IUPAC(5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1nnc(CN2CC[C@]3(CCCN(CC4CCC4)C3=O)C2)n1C
InChIInChI=1S/C18H29N5O/c1-14-19-20-16(21(14)2)12-22-10-8-18(13-22)7-4-9-23(17(18)24)11-15-5-3-6-15/h15H,3-13H2,1-2H3/t18-/m1/s1
InChIKeyJWAFUKPHQLOOLL-GOSISDBHSA-N
MW331.46 g/mol
LogP1.74
Rot. Bonds4

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

(5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97142207) has the molecular formula C18H29N5O and a molecular weight of 331.46 g/mol. Its IUPAC name is (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97142207
Molecular FormulaC18H29N5O
Molecular Weight331.46 g/mol
Exact Mass331.24
IUPAC Name(5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
SMILESCc1nnc(CN2CC[C@]3(CCCN(CC4CCC4)C3=O)C2)n1C
InChIInChI=1S/C18H29N5O/c1-14-19-20-16(21(14)2)12-22-10-8-18(13-22)7-4-9-23(17(18)24)11-15-5-3-6-15/h15H,3-13H2,1-2H3/t18-/m1/s1
InChIKeyJWAFUKPHQLOOLL-GOSISDBHSA-N
XLogP1.74
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-7-(cyclopropylmethyl)-2-[(1-methylimidazol-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 26401866
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
7-(cyclobutylmethyl)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 72844843
(5S)-7-(cyclobutylmethyl)-2-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97129127
(5S)-7-(cyclopropylmethyl)-2-[(2-methylphenyl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 25298850
(5R)-7-(cyclobutylmethyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97147308
(5S)-7-(cyclobutylmethyl)-2-[(5-cyclopropyl-1,2-oxazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97141091
(5R)-2-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-7-(cyclohexylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 126423351
7-(cyclobutylmethyl)-2-[[6-(dimethylamino)-3-pyridinyl]methyl]-2,7-diazaspiro[4.5]decan-6-one
CID 72871193
(5S)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407443
(5R)-7-(cyclopropylmethyl)-2-(1H-imidazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26407445
(5R)-7-(cyclopropylmethyl)-2-(3-methylsulfanylpropyl)-2,7-diazaspiro[4.5]decan-6-one
CID 26405993

Frequently Asked Questions

What is the IUPAC name of (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one (CID 97142207) is (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one is Cc1nnc(CN2CC[C@]3(CCCN(CC4CCC4)C3=O)C2)n1C.
What is the InChIKey of (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is JWAFUKPHQLOOLL-GOSISDBHSA-N. The full InChI is InChI=1S/C18H29N5O/c1-14-19-20-16(21(14)2)12-22-10-8-18(13-22)7-4-9-23(17(18)24)11-15-5-3-6-15/h15H,3-13H2,1-2H3/t18-/m1/s1.
What are the key properties of (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one?
(5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 331.46 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-(cyclobutylmethyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97142207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).