(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

C20H29N3O — CID 56860545

IUPAC(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESC=C1C2(C(=O)N3CCC(Cn4ccnc4)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C20H29N3O/c1-15-19(2,3)17-4-7-20(15,12-17)18(24)23-9-5-16(6-10-23)13-22-11-8-21-14-22/h8,11,14,16-17H,1,4-7,9-10,12-13H2,2-3H3
InChIKeyRTRGBBYKVVXSLE-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.50
Rot. Bonds3

About (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone

(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 56860545) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID56860545
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESC=C1C2(C(=O)N3CCC(Cn4ccnc4)CC3)CCC(C2)C1(C)C
InChIInChI=1S/C20H29N3O/c1-15-19(2,3)17-4-7-20(15,12-17)18(24)23-9-5-16(6-10-23)13-22-11-8-21-14-22/h8,11,14,16-17H,1,4-7,9-10,12-13H2,2-3H3
InChIKeyRTRGBBYKVVXSLE-UHFFFAOYSA-N
XLogP3.50
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
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 (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone (CID 56860545) is (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is C=C1C2(C(=O)N3CCC(Cn4ccnc4)CC3)CCC(C2)C1(C)C.
What is the InChIKey of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is RTRGBBYKVVXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c1-15-19(2,3)17-4-7-20(15,12-17)18(24)23-9-5-16(6-10-23)13-22-11-8-21-14-22/h8,11,14,16-17H,1,4-7,9-10,12-13H2,2-3H3.
What are the key properties of (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone?
(3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 327.47 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl)-[4-(imidazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56860545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).