3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea

C18H29N5O2 — CID 75373156

IUPAC3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea
SMILESCCCN(C(=O)NCc1nnc2n1CCC2)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H29N5O2/c1-4-8-23(15-12-7-10-25-16(12)18(15,2)3)17(24)19-11-14-21-20-13-6-5-9-22(13)14/h12,15-16H,4-11H2,1-3H3,(H,19,24)
InChIKeyFDPPDUDURQHZGZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.96
Rot. Bonds5

About 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea

3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea (PubChem CID 75373156) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea.

Molecular Properties

Compound Name3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea
PubChem CID75373156
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea
SMILESCCCN(C(=O)NCc1nnc2n1CCC2)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H29N5O2/c1-4-8-23(15-12-7-10-25-16(12)18(15,2)3)17(24)19-11-14-21-20-13-6-5-9-22(13)14/h12,15-16H,4-11H2,1-3H3,(H,19,24)
InChIKeyFDPPDUDURQHZGZ-UHFFFAOYSA-N
XLogP1.96
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea?
The IUPAC name of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea (CID 75373156) is 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea.
What is the SMILES notation for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea?
The canonical SMILES for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea is CCCN(C(=O)NCc1nnc2n1CCC2)C1C2CCOC2C1(C)C.
What is the InChIKey of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea?
The InChIKey is FDPPDUDURQHZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-8-23(15-12-7-10-25-16(12)18(15,2)3)17(24)19-11-14-21-20-13-6-5-9-22(13)14/h12,15-16H,4-11H2,1-3H3,(H,19,24).
What are the key properties of 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea?
3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea has a molecular weight of 347.46 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propylurea is sourced from PubChem (CID 75373156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).