1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

C17H28N4 — CID 99858007

IUPAC1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCC1=CCC[C@H](C)[C@H]1CN1CCC(c2nncn2C)CC1
InChIInChI=1S/C17H28N4/c1-13-5-4-6-14(2)16(13)11-21-9-7-15(8-10-21)17-19-18-12-20(17)3/h5,12,14-16H,4,6-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyXSPSGNDQEZXMNZ-HOCLYGCPSA-N
MW288.44 g/mol
LogP2.99
Rot. Bonds3

About 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine

1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 99858007) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
PubChem CID99858007
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
SMILESCC1=CCC[C@H](C)[C@H]1CN1CCC(c2nncn2C)CC1
InChIInChI=1S/C17H28N4/c1-13-5-4-6-14(2)16(13)11-21-9-7-15(8-10-21)17-19-18-12-20(17)3/h5,12,14-16H,4,6-11H2,1-3H3/t14-,16-/m0/s1
InChIKeyXSPSGNDQEZXMNZ-HOCLYGCPSA-N
XLogP2.99
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2,6-Dimethylcyclohex-2-en-1-yl)methyl]-4-(1,2,4-triazol-1-yl)piperidine
CID 121523647
(6R)-2-(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)-2-azaspiro[5.5]undec-9-ene
CID 164629944
6-Piperidin-4-yl-7,8-dihydro-[1,2,4]triazolo[4,3-a]pyridine
CID 123340745
4-methyl-3-[(4R)-5-methyl-3-methylideneoct-1-en-4-yl]-1,2,4-triazole
CID 170732282
(2R,4R)-1-[(2E)-2-ethenylpenta-2,4-dienyl]-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706085
(4R)-2-cyclopropyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706087
2-cyclopropyl-1-[(2E)-2-ethenylpenta-2,4-dienyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine
CID 176706095
7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42449719
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 51083394
N-(cyclohex-3-en-1-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329075
1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
CID 70779302
(3-cyclohexen-1-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine
CID 70781971

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine (CID 99858007) is 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is CC1=CCC[C@H](C)[C@H]1CN1CCC(c2nncn2C)CC1.
What is the InChIKey of 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is XSPSGNDQEZXMNZ-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H28N4/c1-13-5-4-6-14(2)16(13)11-21-9-7-15(8-10-21)17-19-18-12-20(17)3/h5,12,14-16H,4,6-11H2,1-3H3/t14-,16-/m0/s1.
What are the key properties of 1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine?
1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 288.44 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,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-4-(4-methyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 99858007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).