3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

C19H30N4 — CID 124829857

IUPAC3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCC1=CCC[C@H](C)[C@H]1CN1CCC[C@@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C19H30N4/c1-14-6-3-7-15(2)17(14)13-22-10-4-8-16(12-22)19-21-20-18-9-5-11-23(18)19/h6,15-17H,3-5,7-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyMNJMGDFYUIIOSS-BBWFWOEESA-N
MW314.48 g/mol
LogP3.40
Rot. Bonds3

About 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (PubChem CID 124829857) has the molecular formula C19H30N4 and a molecular weight of 314.48 g/mol. Its IUPAC name is 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.

Molecular Properties

Compound Name3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
PubChem CID124829857
Molecular FormulaC19H30N4
Molecular Weight314.48 g/mol
Exact Mass314.25
IUPAC Name3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
SMILESCC1=CCC[C@H](C)[C@H]1CN1CCC[C@@H](c2nnc3n2CCC3)C1
InChIInChI=1S/C19H30N4/c1-14-6-3-7-15(2)17(14)13-22-10-4-8-16(12-22)19-21-20-18-9-5-11-23(18)19/h6,15-17H,3-5,7-13H2,1-2H3/t15-,16+,17-/m0/s1
InChIKeyMNJMGDFYUIIOSS-BBWFWOEESA-N
XLogP3.40
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.48
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole with MolForge

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Related Compounds

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CID 142840468
2-methyl-7-(4-pentan-3-ylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole
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6,9-Dimethyl-2,3,12,13,15,18-hexazahexacyclo[12.4.2.04,18.07,17.08,16.011,15]icosa-1,3,5,9,11,13-hexaene
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1-{[(4S)-4-isopropenylcyclohex-1-en-1-yl]methyl}-4-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
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CID 92565922
(2R,6R)-4-[[(1S)-cyclohex-3-en-1-yl]methyl]-12-methyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92565923
3-[(3S)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 99832435
3-[(3S)-1-[[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 99832437
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The IUPAC name of 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole (CID 124829857) is 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole.
What is the SMILES notation for 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The canonical SMILES for 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is CC1=CCC[C@H](C)[C@H]1CN1CCC[C@@H](c2nnc3n2CCC3)C1.
What is the InChIKey of 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
The InChIKey is MNJMGDFYUIIOSS-BBWFWOEESA-N. The full InChI is InChI=1S/C19H30N4/c1-14-6-3-7-15(2)17(14)13-22-10-4-8-16(12-22)19-21-20-18-9-5-11-23(18)19/h6,15-17H,3-5,7-13H2,1-2H3/t15-,16+,17-/m0/s1.
What are the key properties of 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole?
3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole has a molecular weight of 314.48 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]piperidin-3-yl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole is sourced from PubChem (CID 124829857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).