4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride

C17H26ClN5O2 — CID 119329128

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
SMILESCl.Cn1cc(N2CCN(C(=O)C3CC4CCCCC4N3)CC2=O)cn1
InChIInChI=1S/C17H25N5O2.ClH/c1-20-10-13(9-18-20)22-7-6-21(11-16(22)23)17(24)15-8-12-4-2-3-5-14(12)19-15;/h9-10,12,14-15,19H,2-8,11H2,1H3;1H
InChIKeyVXZIEMMDOCDFEM-UHFFFAOYSA-N
MW367.88 g/mol
LogP0.94
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride (PubChem CID 119329128) has the molecular formula C17H26ClN5O2 and a molecular weight of 367.88 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
PubChem CID119329128
Molecular FormulaC17H26ClN5O2
Molecular Weight367.88 g/mol
Exact Mass367.18
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
SMILESCl.Cn1cc(N2CCN(C(=O)C3CC4CCCCC4N3)CC2=O)cn1
InChIInChI=1S/C17H25N5O2.ClH/c1-20-10-13(9-18-20)22-7-6-21(11-16(22)23)17(24)15-8-12-4-2-3-5-14(12)19-15;/h9-10,12,14-15,19H,2-8,11H2,1H3;1H
InChIKeyVXZIEMMDOCDFEM-UHFFFAOYSA-N
XLogP0.94
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 119329129
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119890120
N-[1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119330157
4-[(2S,4S)-2-methylpiperidine-4-carbonyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride
CID 120634332
4-[(1R,3S)-3-aminocyclohexanecarbonyl]-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 124696393
4-(3-aminocyclopentanecarbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one
CID 119793437
N-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119292200
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl(piperidin-1-yl)methanone
CID 24693158
N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119304104
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
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;dihydrochloride
CID 119834044
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2-methoxyethyl)piperazin-1-yl]methanone;dihydrochloride
CID 119838539

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride (CID 119329128) is 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride is Cl.Cn1cc(N2CCN(C(=O)C3CC4CCCCC4N3)CC2=O)cn1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
The InChIKey is VXZIEMMDOCDFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.ClH/c1-20-10-13(9-18-20)22-7-6-21(11-16(22)23)17(24)15-8-12-4-2-3-5-14(12)19-15;/h9-10,12,14-15,19H,2-8,11H2,1H3;1H.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride?
4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-1-(1-methylpyrazol-4-yl)piperazin-2-one;hydrochloride is sourced from PubChem (CID 119329128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).