N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide

C22H31N7O3 — CID 146069795

IUPACN-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)C3CCCCC3)C1)C2
InChIInChI=1S/C22H31N7O3/c1-2-28-18(8-10-24-28)20(30)23-12-17-19-13-32-22(15-29(19)26-25-17)9-11-27(14-22)21(31)16-6-4-3-5-7-16/h8,10,16H,2-7,9,11-15H2,1H3,(H,23,30)
InChIKeySEOAYPRKRMNPAS-UHFFFAOYSA-N
MW441.54 g/mol
LogP1.51
Rot. Bonds5

About N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide

N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 146069795) has the molecular formula C22H31N7O3 and a molecular weight of 441.54 g/mol. Its IUPAC name is N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID146069795
Molecular FormulaC22H31N7O3
Molecular Weight441.54 g/mol
Exact Mass441.25
IUPAC NameN-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)C3CCCCC3)C1)C2
InChIInChI=1S/C22H31N7O3/c1-2-28-18(8-10-24-28)20(30)23-12-17-19-13-32-22(15-29(19)26-25-17)9-11-27(14-22)21(31)16-6-4-3-5-7-16/h8,10,16H,2-7,9,11-15H2,1H3,(H,23,30)
InChIKeySEOAYPRKRMNPAS-UHFFFAOYSA-N
XLogP1.51
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

2-ethyl-N-[[1'-(thiophene-2-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]pyrazole-3-carboxamide
CID 146069796
3-[[(2-ethylpyrazole-3-carbonyl)amino]methyl]-N-(3-methoxypropyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-1'-carboxamide
CID 154582187
N-[[1'-(cyclobutanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-3-methylbenzamide
CID 146067500
N-[[1'-[(1,5-dimethylpyrazol-4-yl)methyl]spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 146069779
N-[[1'-(1-ethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]oxane-4-carboxamide
CID 146067571
(2-ethylpyrazol-3-yl)-[3-(oxolan-2-ylmethoxymethyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,4'-piperidine]-1'-yl]methanone
CID 155881143
1,1-diethyl-3-[[1'-(1-methylcyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067639
1,1-dimethyl-3-[[1'-(1-methylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]urea
CID 154578822
N-[(1'-cyclopropylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]-3-methylbenzamide
CID 146067483
N-(cyclohexylmethyl)-2-ethylpyrazole-3-carboxamide
CID 155036093
N-[(1'-methylsulfonylspiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl)methyl]oxane-4-carboxamide
CID 146067574
1,1-diethyl-3-[[1'-(4-methyl-1,3-oxazole-5-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]urea
CID 146067637

Frequently Asked Questions

What is the IUPAC name of N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide (CID 146069795) is N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)NCc1nnn2c1COC1(CCN(C(=O)C3CCCCC3)C1)C2.
What is the InChIKey of N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is SEOAYPRKRMNPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O3/c1-2-28-18(8-10-24-28)20(30)23-12-17-19-13-32-22(15-29(19)26-25-17)9-11-27(14-22)21(31)16-6-4-3-5-7-16/h8,10,16H,2-7,9,11-15H2,1H3,(H,23,30).
What are the key properties of N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide?
N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(cyclohexanecarbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-pyrrolidine]-3-yl]methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 146069795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).