1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

C18H28N4 — CID 74251304

IUPAC1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C18H28N4/c1-18(2)15-5-4-14(16(18)10-15)11-22-8-6-13(7-9-22)17-20-19-12-21(17)3/h4,12-13,15-16H,5-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyPWRDYTRGOKTMKK-HOTGVXAUSA-N
MW300.45 g/mol
LogP2.99
Rot. Bonds3

About 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 74251304) has the molecular formula C18H28N4 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID74251304
Molecular FormulaC18H28N4
Molecular Weight300.45 g/mol
Exact Mass300.23
IUPAC Name1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCn1cnnc1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1
InChIInChI=1S/C18H28N4/c1-18(2)15-5-4-14(16(18)10-15)11-22-8-6-13(7-9-22)17-20-19-12-21(17)3/h4,12-13,15-16H,5-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyPWRDYTRGOKTMKK-HOTGVXAUSA-N
XLogP2.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine with MolForge

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Related Compounds

(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 164629944
5-[cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-3-fluoro-N-[(Z)-[5-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-1-methyl-3-(trifluoromethyl)-2-pyridinylidene]methyl]-N-methylcyclohexa-1,5-dien-1-amine
CID 166079901
7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42418690
1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 70779302
1-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N-methylmethanamine
CID 74234239
1-[(2,6-Dimethylcyclohex-2-en-1-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 91662171
1-[[(1S,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858004
1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858005
1-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858006
1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 99858007
2-(5-Cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 128274666
1-[(4S)-4-isopropenylcyclohex-1-en-1-yl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129612212

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-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 74251304) is 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is Cn1cnnc1C1CCN(CC2=CC[C@H]3C[C@@H]2C3(C)C)CC1.
What is the InChIKey of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is PWRDYTRGOKTMKK-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28N4/c1-18(2)15-5-4-14(16(18)10-15)11-22-8-6-13(7-9-22)17-20-19-12-21(17)3/h4,12-13,15-16H,5-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 300.45 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 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-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 74251304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).