1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea

C18H27N3O2 — CID 75373108

IUPAC1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea
SMILESCCCN(C(=O)NCc1cccnc1)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H27N3O2/c1-4-9-21(15-14-7-10-23-16(14)18(15,2)3)17(22)20-12-13-6-5-8-19-11-13/h5-6,8,11,14-16H,4,7,9-10,12H2,1-3H3,(H,20,22)
InChIKeyKZISLFHUYRTGKI-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.82
Rot. Bonds5

About 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea

1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea (PubChem CID 75373108) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea
PubChem CID75373108
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea
SMILESCCCN(C(=O)NCc1cccnc1)C1C2CCOC2C1(C)C
InChIInChI=1S/C18H27N3O2/c1-4-9-21(15-14-7-10-23-16(14)18(15,2)3)17(22)20-12-13-6-5-8-19-11-13/h5-6,8,11,14-16H,4,7,9-10,12H2,1-3H3,(H,20,22)
InChIKeyKZISLFHUYRTGKI-UHFFFAOYSA-N
XLogP2.82
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea (CID 75373108) is 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea is CCCN(C(=O)NCc1cccnc1)C1C2CCOC2C1(C)C.
What is the InChIKey of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea?
The InChIKey is KZISLFHUYRTGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-9-21(15-14-7-10-23-16(14)18(15,2)3)17(22)20-12-13-6-5-8-19-11-13/h5-6,8,11,14-16H,4,7,9-10,12H2,1-3H3,(H,20,22).
What are the key properties of 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea?
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea has a molecular weight of 317.43 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1-propyl-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 75373108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).