(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C17H25N3O2 — CID 67495948

IUPAC(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN1CCC(NC(=O)C2C(C(N)=O)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIInChI=1S/C17H25N3O2/c1-20-8-4-10(5-9-20)19-16(22)14-12-3-2-11(13(14)15(18)21)17(12)6-7-17/h2-3,10-14H,4-9H2,1H3,(H2,18,21)(H,19,22)/t11-,12+,13?,14?/m0/s1
InChIKeyWGZBYQBWUHILKO-MRFVTOPCSA-N
MW303.41 g/mol
LogP0.51
Rot. Bonds3

About (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495948) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495948
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESCN1CCC(NC(=O)C2C(C(N)=O)[C@@H]3C=C[C@H]2C32CC2)CC1
InChIInChI=1S/C17H25N3O2/c1-20-8-4-10(5-9-20)19-16(22)14-12-3-2-11(13(14)15(18)21)17(12)6-7-17/h2-3,10-14H,4-9H2,1H3,(H2,18,21)(H,19,22)/t11-,12+,13?,14?/m0/s1
InChIKeyWGZBYQBWUHILKO-MRFVTOPCSA-N
XLogP0.51
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495948) is (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is CN1CCC(NC(=O)C2C(C(N)=O)[C@@H]3C=C[C@H]2C32CC2)CC1.
What is the InChIKey of (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is WGZBYQBWUHILKO-MRFVTOPCSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-20-8-4-10(5-9-20)19-16(22)14-12-3-2-11(13(14)15(18)21)17(12)6-7-17/h2-3,10-14H,4-9H2,1H3,(H2,18,21)(H,19,22)/t11-,12+,13?,14?/m0/s1.
What are the key properties of (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 303.41 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-3-N-(1-methylpiperidin-4-yl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).