3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

C20H25N5O3 — CID 172657954

IUPAC3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(C(=O)c3ccc(-c4ncn[nH]4)cc3)CC2)C(=O)O1
InChIInChI=1S/C20H25N5O3/c1-24(2)12-16-11-20(19(27)28-16)7-9-25(10-8-20)18(26)15-5-3-14(4-6-15)17-21-13-22-23-17/h3-6,13,16H,7-12H2,1-2H3,(H,21,22,23)
InChIKeyKBYDAVNGSMDWJQ-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.57
Rot. Bonds4

About 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one

3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (PubChem CID 172657954) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
PubChem CID172657954
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Name3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
SMILESCN(C)CC1CC2(CCN(C(=O)c3ccc(-c4ncn[nH]4)cc3)CC2)C(=O)O1
InChIInChI=1S/C20H25N5O3/c1-24(2)12-16-11-20(19(27)28-16)7-9-25(10-8-20)18(26)15-5-3-14(4-6-15)17-21-13-22-23-17/h3-6,13,16H,7-12H2,1-2H3,(H,21,22,23)
InChIKeyKBYDAVNGSMDWJQ-UHFFFAOYSA-N
XLogP1.57
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-benzoyl-3-[(dimethylamino)methyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172663672
3-[(dimethylamino)methyl]-8-(4-piperidin-4-ylbenzoyl)-2-oxa-8-azaspiro[4.5]decan-1-one;dihydrochloride
CID 172911046
7-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]-4H-1,4-benzoxazin-3-one;formic acid
CID 172912347
3-[(dimethylamino)methyl]-8-(5-methyl-3-phenyl-1H-pyrazole-4-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669525
3-[(dimethylamino)methyl]-8-(1H-indazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172664716
3-[(dimethylamino)methyl]-8-(5-hydroxypyridine-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912609
N-[3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-oxopropyl]-4-fluorobenzamide
CID 172662874
9-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56916764
3-[(dimethylamino)methyl]-8-[3-(4-methylphenyl)propanoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172669999
3-[(dimethylamino)methyl]-8-(5-ethyl-4-methyl-1H-pyrazole-3-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one;formic acid
CID 172912848
(4-methoxy-4-phenylpiperidin-1-yl)-[4-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 162636120
N-[4-chloro-3-[3-[(dimethylamino)methyl]-1-oxo-2-oxa-8-azaspiro[4.5]decane-8-carbonyl]phenyl]acetamide
CID 172674247

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The IUPAC name of 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one (CID 172657954) is 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The canonical SMILES for 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is CN(C)CC1CC2(CCN(C(=O)c3ccc(-c4ncn[nH]4)cc3)CC2)C(=O)O1.
What is the InChIKey of 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
The InChIKey is KBYDAVNGSMDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-24(2)12-16-11-20(19(27)28-16)7-9-25(10-8-20)18(26)15-5-3-14(4-6-15)17-21-13-22-23-17/h3-6,13,16H,7-12H2,1-2H3,(H,21,22,23).
What are the key properties of 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one?
3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one has a molecular weight of 383.45 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-8-[4-(1H-1,2,4-triazol-5-yl)benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 172657954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).