2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride

C19H33Cl2N5O — CID 119880839

IUPAC2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
SMILESCc1nc(C)n(CC2CCCN(C(=O)C3CC4CCCCC4N3)C2)n1.Cl.Cl
InChIInChI=1S/C19H31N5O.2ClH/c1-13-20-14(2)24(22-13)12-15-6-5-9-23(11-15)19(25)18-10-16-7-3-4-8-17(16)21-18;;/h15-18,21H,3-12H2,1-2H3;2*1H
InChIKeyFHJIKIHISHUBAV-UHFFFAOYSA-N
MW418.41 g/mol
LogP2.90
Rot. Bonds3

About 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride (PubChem CID 119880839) has the molecular formula C19H33Cl2N5O and a molecular weight of 418.41 g/mol. Its IUPAC name is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
PubChem CID119880839
Molecular FormulaC19H33Cl2N5O
Molecular Weight418.41 g/mol
Exact Mass417.21
IUPAC Name2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
SMILESCc1nc(C)n(CC2CCCN(C(=O)C3CC4CCCCC4N3)C2)n1.Cl.Cl
InChIInChI=1S/C19H31N5O.2ClH/c1-13-20-14(2)24(22-13)12-15-6-5-9-23(11-15)19(25)18-10-16-7-3-4-8-17(16)21-18;;/h15-18,21H,3-12H2,1-2H3;2*1H
InChIKeyFHJIKIHISHUBAV-UHFFFAOYSA-N
XLogP2.90
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride with MolForge

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Related Compounds

2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpiperidin-1-yl)methanone
CID 43584539
[(2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]-[(3S)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl]methanone
CID 124778052
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(3-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 119345006
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95334813
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119873384
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119880873
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]methanone;dihydrochloride
CID 119894225
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843254
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119310819
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]methanone;dihydrochloride
CID 119881453

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride (CID 119880839) is 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride is Cc1nc(C)n(CC2CCCN(C(=O)C3CC4CCCCC4N3)C2)n1.Cl.Cl.
What is the InChIKey of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is FHJIKIHISHUBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.2ClH/c1-13-20-14(2)24(22-13)12-15-6-5-9-23(11-15)19(25)18-10-16-7-3-4-8-17(16)21-18;;/h15-18,21H,3-12H2,1-2H3;2*1H.
What are the key properties of 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride?
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 418.41 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 119880839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).