1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea

C17H24N4O2 — CID 166279714

IUPAC1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
SMILESC=C1C(NC(=O)NCCn2ncccc2=O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H24N4O2/c1-11-13-9-12(17(13,2)3)10-14(11)20-16(23)18-7-8-21-15(22)5-4-6-19-21/h4-6,12-14H,1,7-10H2,2-3H3,(H2,18,20,23)/t12-,13+,14?/m1/s1
InChIKeyZMDBXQFSZSNYFD-AMIUJLCOSA-N
MW316.41 g/mol
LogP1.53
Rot. Bonds4

About 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea

1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea (PubChem CID 166279714) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
PubChem CID166279714
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea
SMILESC=C1C(NC(=O)NCCn2ncccc2=O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C17H24N4O2/c1-11-13-9-12(17(13,2)3)10-14(11)20-16(23)18-7-8-21-15(22)5-4-6-19-21/h4-6,12-14H,1,7-10H2,2-3H3,(H2,18,20,23)/t12-,13+,14?/m1/s1
InChIKeyZMDBXQFSZSNYFD-AMIUJLCOSA-N
XLogP1.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 166272280
2-[2-(ethylamino)ethyl]pyridazin-3-one
CID 62850666
1-(3,5-dimethylphenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948625
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-(4-dimethylphosphorylphenyl)urea
CID 166281234
1-(2-chlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948615
3-(6-oxopyridazin-1-yl)propanoic acid
CID 62850301
1-[2-(6-oxopyridazin-1-yl)ethyl]-3-[6-(pyridin-2-ylmethyl)-2-pyridinyl]urea
CID 166336428
1-(3,5-dichlorophenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948649
1-[(4-methylphenyl)methyl]-6-oxo-N-[2-(6-oxopyridazin-1-yl)ethyl]pyridazine-3-carboxamide
CID 121066688
1-cyclopentyl-3-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]urea
CID 122278186
1-(3,4-dimethoxyphenyl)-3-[3-(6-oxopyridazin-1-yl)propyl]urea
CID 30948399
4-methyl-N-[2-(6-oxopyridazin-1-yl)ethyl]-2-phenyl-1,3-thiazole-5-carboxamide
CID 42226635

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
The IUPAC name of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea (CID 166279714) is 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
The canonical SMILES for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea is C=C1C(NC(=O)NCCn2ncccc2=O)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
The InChIKey is ZMDBXQFSZSNYFD-AMIUJLCOSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-11-13-9-12(17(13,2)3)10-14(11)20-16(23)18-7-8-21-15(22)5-4-6-19-21/h4-6,12-14H,1,7-10H2,2-3H3,(H2,18,20,23)/t12-,13+,14?/m1/s1.
What are the key properties of 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea?
1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea has a molecular weight of 316.41 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6,6-dimethyl-2-methylidene-3-bicyclo[3.1.1]heptanyl]-3-[2-(6-oxopyridazin-1-yl)ethyl]urea is sourced from PubChem (CID 166279714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).