1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea

C18H25N3O3 — CID 127990160

IUPAC1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
SMILESCOc1cnccc1C(C)NC(=O)NC1C2CCOC2C12CCC2
InChIInChI=1S/C18H25N3O3/c1-11(12-4-8-19-10-14(12)23-2)20-17(22)21-15-13-5-9-24-16(13)18(15)6-3-7-18/h4,8,10-11,13,15-16H,3,5-7,9H2,1-2H3,(H2,20,21,22)
InChIKeyPKDHQMRNOCOPNT-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.41
Rot. Bonds4

About 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea

1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea (PubChem CID 127990160) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea.

Molecular Properties

Compound Name1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
PubChem CID127990160
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea
SMILESCOc1cnccc1C(C)NC(=O)NC1C2CCOC2C12CCC2
InChIInChI=1S/C18H25N3O3/c1-11(12-4-8-19-10-14(12)23-2)20-17(22)21-15-13-5-9-24-16(13)18(15)6-3-7-18/h4,8,10-11,13,15-16H,3,5-7,9H2,1-2H3,(H2,20,21,22)
InChIKeyPKDHQMRNOCOPNT-UHFFFAOYSA-N
XLogP2.41
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1-cyclopropylcyclopropyl)methyl]-3-[(1S)-1-(3-methoxy-4-pyridinyl)ethyl]urea
CID 99829745
1-[1-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine
CID 109403012
1-(5-methyl-2-pyridinyl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 129429117
1-(2-methylpyrazol-3-yl)-3-[(1S,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 99610384
1-(2-methylpyrazol-3-yl)-3-[(1R,5R,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]urea
CID 124740069
1-(6-methyl-2-pyridinyl)-3-[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl]urea
CID 124740660
1-[2-[(1S)-1-cyclopropylethyl]pyrazol-3-yl]-3-[(1R)-1-(3-methoxy-4-pyridinyl)ethyl]urea
CID 99826604
1-[1-(2-chlorophenyl)ethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109392243
1-[2-(2-methoxyphenoxy)propyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine;hydroiodide
CID 109393597
(3S)-N-(2-methoxyphenyl)-3-[[(1R,5S,6R)-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl]amino]butanamide
CID 129446078
1-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylurea
CID 71909925
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109392310

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
The IUPAC name of 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea (CID 127990160) is 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea.
What is the SMILES notation for 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
The canonical SMILES for 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea is COc1cnccc1C(C)NC(=O)NC1C2CCOC2C12CCC2.
What is the InChIKey of 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
The InChIKey is PKDHQMRNOCOPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(12-4-8-19-10-14(12)23-2)20-17(22)21-15-13-5-9-24-16(13)18(15)6-3-7-18/h4,8,10-11,13,15-16H,3,5-7,9H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea?
1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea has a molecular weight of 331.42 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-methoxy-4-pyridinyl)ethyl]-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylurea is sourced from PubChem (CID 127990160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).