[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride

C17H29Cl2N5O2 — CID 155941155

IUPAC[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cnc(C)c(N2CCN(C(=O)[C@H]3CC[C@H](N)[C@@H](O)C3)CC2)n1.Cl.Cl
InChIInChI=1S/C17H27N5O2.2ClH/c1-11-10-19-12(2)16(20-11)21-5-7-22(8-6-21)17(24)13-3-4-14(18)15(23)9-13;;/h10,13-15,23H,3-9,18H2,1-2H3;2*1H/t13-,14-,15-;;/m0../s1
InChIKeyQJRIHPNFKWUJJB-VZXRKJOKSA-N
MW406.36 g/mol
LogP1.07
Rot. Bonds2

About [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride

[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 155941155) has the molecular formula C17H29Cl2N5O2 and a molecular weight of 406.36 g/mol. Its IUPAC name is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID155941155
Molecular FormulaC17H29Cl2N5O2
Molecular Weight406.36 g/mol
Exact Mass405.17
IUPAC Name[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCc1cnc(C)c(N2CCN(C(=O)[C@H]3CC[C@H](N)[C@@H](O)C3)CC2)n1.Cl.Cl
InChIInChI=1S/C17H27N5O2.2ClH/c1-11-10-19-12(2)16(20-11)21-5-7-22(8-6-21)17(24)13-3-4-14(18)15(23)9-13;;/h10,13-15,23H,3-9,18H2,1-2H3;2*1H/t13-,14-,15-;;/m0../s1
InChIKeyQJRIHPNFKWUJJB-VZXRKJOKSA-N
XLogP1.07
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 133468891
1-tert-butyl-4-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 70720048
1-cyclopentyl-5-[4-(3,6-dimethylpyrazin-2-yl)piperazine-1-carbonyl]piperidin-2-one
CID 45213447
(2R)-2-amino-1-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-3-methyl-3-methylsulfanylbutan-1-one;dihydrochloride
CID 163338152
1-(3,6-dimethylpyrazin-2-yl)pyrrolidine-3-carboxamide
CID 133470261
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]methanone
CID 175648087
1-(3,6-dimethylpyrazin-2-yl)-N-[(2R)-3-methylbutan-2-yl]piperidine-4-carboxamide
CID 99855067
2-[1-(3,6-dimethylpyrazin-2-yl)pyrrolidin-3-yl]acetamide
CID 126808174
(2R)-2-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 124752724
1-(3,6-dimethylpyrazin-2-yl)-N,N-diethylpiperidine-4-carboxamide
CID 133469139
[(2S)-1-benzylpyrrolidin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 91771469
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 155510162

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride (CID 155941155) is [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride is Cc1cnc(C)c(N2CCN(C(=O)[C@H]3CC[C@H](N)[C@@H](O)C3)CC2)n1.Cl.Cl.
What is the InChIKey of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is QJRIHPNFKWUJJB-VZXRKJOKSA-N. The full InChI is InChI=1S/C17H27N5O2.2ClH/c1-11-10-19-12(2)16(20-11)21-5-7-22(8-6-21)17(24)13-3-4-14(18)15(23)9-13;;/h10,13-15,23H,3-9,18H2,1-2H3;2*1H/t13-,14-,15-;;/m0../s1.
What are the key properties of [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride?
[(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 406.36 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-4-amino-3-hydroxycyclohexyl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 155941155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).