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

C16H27N5O — CID 97113837

IUPAC(5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCn1ncnc1CN1CC[C@]2(CCCN(C(C)C)C2=O)C1
InChIInChI=1S/C16H27N5O/c1-4-21-14(17-12-18-21)10-19-9-7-16(11-19)6-5-8-20(13(2)3)15(16)22/h12-13H,4-11H2,1-3H3/t16-/m1/s1
InChIKeyDEEMWEJKHKAOHX-MRXNPFEDSA-N
MW305.43 g/mol
LogP1.52
Rot. Bonds4

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

(5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one (PubChem CID 97113837) has the molecular formula C16H27N5O and a molecular weight of 305.43 g/mol. Its IUPAC name is (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one.

Molecular Properties

Compound Name(5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
PubChem CID97113837
Molecular FormulaC16H27N5O
Molecular Weight305.43 g/mol
Exact Mass305.22
IUPAC Name(5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
SMILESCCn1ncnc1CN1CC[C@]2(CCCN(C(C)C)C2=O)C1
InChIInChI=1S/C16H27N5O/c1-4-21-14(17-12-18-21)10-19-9-7-16(11-19)6-5-8-20(13(2)3)15(16)22/h12-13H,4-11H2,1-3H3/t16-/m1/s1
InChIKeyDEEMWEJKHKAOHX-MRXNPFEDSA-N
XLogP1.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 99927907
9-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-1-oxa-3,9-diazaspiro[4.5]decan-2-one
CID 77080100
(5S)-2-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97141504
3-(cyclopropylmethyl)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxylic acid
CID 72875321
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2,9-diazaspiro[4.5]decane
CID 56750221
(5S)-2-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 97152968
(5R)-7-propan-2-yl-2-(2-propylpyrazol-3-yl)sulfonyl-2,7-diazaspiro[4.5]decan-6-one
CID 97112572
3-amino-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 107324776
[3-methyl-1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrolidin-3-yl]methanamine
CID 114082090
(3aS,6aR)-5-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 77078962
(4S)-1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylazepane
CID 99838451
5-[[(3S)-3-(cyclopentylmethyl)pyrrolidin-1-yl]methyl]-1-ethyl-1,2,4-triazole
CID 100699656

Frequently Asked Questions

What is the IUPAC name of (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one?
The IUPAC name of (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one (CID 97113837) is (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one.
What is the SMILES notation for (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one?
The canonical SMILES for (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one is CCn1ncnc1CN1CC[C@]2(CCCN(C(C)C)C2=O)C1.
What is the InChIKey of (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one?
The InChIKey is DEEMWEJKHKAOHX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27N5O/c1-4-21-14(17-12-18-21)10-19-9-7-16(11-19)6-5-8-20(13(2)3)15(16)22/h12-13H,4-11H2,1-3H3/t16-/m1/s1.
What are the key properties of (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one?
(5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one has a molecular weight of 305.43 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one is sourced from PubChem (CID 97113837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).