1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

C17H23N3O2 — CID 124740660

IUPAC1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)n1
InChIInChI=1S/C17H23N3O2/c1-11-5-4-6-13(18-11)19-16(21)20-14-12-7-10-22-15(12)17(14)8-2-3-9-17/h4-6,12,14-15H,2-3,7-10H2,1H3,(H2,18,19,20,21)/t12-,14+,15+/m0/s1
InChIKeyUVJKFNOKBNDBJL-NWANDNLSSA-N
MW301.39 g/mol
LogP2.86
Rot. Bonds2

About 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea

1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (PubChem CID 124740660) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
PubChem CID124740660
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
SMILESCc1cccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)n1
InChIInChI=1S/C17H23N3O2/c1-11-5-4-6-13(18-11)19-16(21)20-14-12-7-10-22-15(12)17(14)8-2-3-9-17/h4-6,12,14-15H,2-3,7-10H2,1H3,(H2,18,19,20,21)/t12-,14+,15+/m0/s1
InChIKeyUVJKFNOKBNDBJL-NWANDNLSSA-N
XLogP2.86
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea (CID 124740660) is 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is Cc1cccc(NC(=O)N[C@@H]2[C@@H]3CCO[C@H]3C23CCCC3)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
The InChIKey is UVJKFNOKBNDBJL-NWANDNLSSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-11-5-4-6-13(18-11)19-16(21)20-14-12-7-10-22-15(12)17(14)8-2-3-9-17/h4-6,12,14-15H,2-3,7-10H2,1H3,(H2,18,19,20,21)/t12-,14+,15+/m0/s1.
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea?
1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea has a molecular weight of 301.39 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea is sourced from PubChem (CID 124740660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).