1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

C18H31N5O2 — CID 71990267

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCCC(NC(=O)NCC1CN2CCCC2CO1)c1c(C)nn(C)c1C
InChIInChI=1S/C18H31N5O2/c1-5-16(17-12(2)21-22(4)13(17)3)20-18(24)19-9-15-10-23-8-6-7-14(23)11-25-15/h14-16H,5-11H2,1-4H3,(H2,19,20,24)
InChIKeyTVUAVICURVDLOK-UHFFFAOYSA-N
MW349.48 g/mol
LogP1.65
Rot. Bonds5

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (PubChem CID 71990267) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
PubChem CID71990267
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea
SMILESCCC(NC(=O)NCC1CN2CCCC2CO1)c1c(C)nn(C)c1C
InChIInChI=1S/C18H31N5O2/c1-5-16(17-12(2)21-22(4)13(17)3)20-18(24)19-9-15-10-23-8-6-7-14(23)11-25-15/h14-16H,5-11H2,1-4H3,(H2,19,20,24)
InChIKeyTVUAVICURVDLOK-UHFFFAOYSA-N
XLogP1.65
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea (CID 71990267) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is CCC(NC(=O)NCC1CN2CCCC2CO1)c1c(C)nn(C)c1C.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
The InChIKey is TVUAVICURVDLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-16(17-12(2)21-22(4)13(17)3)20-18(24)19-9-15-10-23-8-6-7-14(23)11-25-15/h14-16H,5-11H2,1-4H3,(H2,19,20,24).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea has a molecular weight of 349.48 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-[1-(1,3,5-trimethylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 71990267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).