1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine

C19H29N3 — CID 74241417

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine
SMILESCC1(C)[C@H]2CC=C(CN3CCC(Cn4ccnc4)CC3)[C@@H]1C2
InChIInChI=1S/C19H29N3/c1-19(2)17-4-3-16(18(19)11-17)13-21-8-5-15(6-9-21)12-22-10-7-20-14-22/h3,7,10,14-15,17-18H,4-6,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyPQLKCFUVNPCOFO-ROUUACIJSA-N
MW299.46 g/mol
LogP3.59
Rot. Bonds4

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine (PubChem CID 74241417) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine
PubChem CID74241417
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine
SMILESCC1(C)[C@H]2CC=C(CN3CCC(Cn4ccnc4)CC3)[C@@H]1C2
InChIInChI=1S/C19H29N3/c1-19(2)17-4-3-16(18(19)11-17)13-21-8-5-15(6-9-21)12-22-10-7-20-14-22/h3,7,10,14-15,17-18H,4-6,8-9,11-13H2,1-2H3/t17-,18-/m0/s1
InChIKeyPQLKCFUVNPCOFO-ROUUACIJSA-N
XLogP3.59
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.59
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 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine (CID 74241417) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine is CC1(C)[C@H]2CC=C(CN3CCC(Cn4ccnc4)CC3)[C@@H]1C2.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine?
The InChIKey is PQLKCFUVNPCOFO-ROUUACIJSA-N. The full InChI is InChI=1S/C19H29N3/c1-19(2)17-4-3-16(18(19)11-17)13-21-8-5-15(6-9-21)12-22-10-7-20-14-22/h3,7,10,14-15,17-18H,4-6,8-9,11-13H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine has a molecular weight of 299.46 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(imidazol-1-ylmethyl)piperidine is sourced from PubChem (CID 74241417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).