N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide

C20H27N7O3 — CID 154578751

IUPACN-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1nn(C)cc1C(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)C3CC3)c1CO2
InChIInChI=1S/C20H27N7O3/c1-13-15(9-25(2)23-13)19(29)26-7-3-6-20(11-26)12-27-17(10-30-20)16(22-24-27)8-21-18(28)14-4-5-14/h9,14H,3-8,10-12H2,1-2H3,(H,21,28)
InChIKeyVQDYIUSTFLMNIY-UHFFFAOYSA-N
MW413.48 g/mol
LogP0.55
Rot. Bonds4

About N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide

N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide (PubChem CID 154578751) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
PubChem CID154578751
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC NameN-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide
SMILESCc1nn(C)cc1C(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)C3CC3)c1CO2
InChIInChI=1S/C20H27N7O3/c1-13-15(9-25(2)23-13)19(29)26-7-3-6-20(11-26)12-27-17(10-30-20)16(22-24-27)8-21-18(28)14-4-5-14/h9,14H,3-8,10-12H2,1-2H3,(H,21,28)
InChIKeyVQDYIUSTFLMNIY-UHFFFAOYSA-N
XLogP0.55
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?
The IUPAC name of N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide (CID 154578751) is N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?
The canonical SMILES for N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide is Cc1nn(C)cc1C(=O)N1CCCC2(C1)Cn1nnc(CNC(=O)C3CC3)c1CO2.
What is the InChIKey of N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?
The InChIKey is VQDYIUSTFLMNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-13-15(9-25(2)23-13)19(29)26-7-3-6-20(11-26)12-27-17(10-30-20)16(22-24-27)8-21-18(28)14-4-5-14/h9,14H,3-8,10-12H2,1-2H3,(H,21,28).
What are the key properties of N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide?
N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[4,7-dihydrotriazolo[5,1-c][1,4]oxazine-6,3'-piperidine]-3-yl]methyl]cyclopropanecarboxamide is sourced from PubChem (CID 154578751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).