[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride

C17H27Cl2N5O — CID 120659972

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride
SMILESCN1CCN(c2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccn2)CC1.Cl.Cl
InChIInChI=1S/C17H25N5O.2ClH/c1-20-4-6-21(7-5-20)16-8-13(2-3-19-16)17(23)22-11-14-9-18-10-15(14)12-22;;/h2-3,8,14-15,18H,4-7,9-12H2,1H3;2*1H/t14-,15+;;
InChIKeyKGAGGLAPANKNBF-JSXJMZBESA-N
MW388.34 g/mol
LogP0.97
Rot. Bonds2

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride (PubChem CID 120659972) has the molecular formula C17H27Cl2N5O and a molecular weight of 388.34 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride
PubChem CID120659972
Molecular FormulaC17H27Cl2N5O
Molecular Weight388.34 g/mol
Exact Mass387.16
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride
SMILESCN1CCN(c2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccn2)CC1.Cl.Cl
InChIInChI=1S/C17H25N5O.2ClH/c1-20-4-6-21(7-5-20)16-8-13(2-3-19-16)17(23)22-11-14-9-18-10-15(14)12-22;;/h2-3,8,14-15,18H,4-7,9-12H2,1H3;2*1H/t14-,15+;;
InChIKeyKGAGGLAPANKNBF-JSXJMZBESA-N
XLogP0.97
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 6484238
(3-aminopiperidin-1-yl)-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 119381223
[3-(2-chlorophenyl)piperazin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 154755976
2-(4-methylpiperazin-1-yl)-N-pyrrolidin-3-ylpyridine-4-carboxamide
CID 119453711
(6S)-1-methyl-4-(2-pyrrolidin-1-ylpyridine-4-carbonyl)-1,4-diazepane-6-carboxamide
CID 124993865
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone
CID 109168568
2-(4-methylpiperazin-1-yl)-N-piperidin-3-ylpyridine-4-carboxamide
CID 119428584
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone;dihydrochloride
CID 120659961
2-(4-methylpiperazin-1-yl)-N-(piperidin-3-ylmethyl)pyridine-4-carboxamide
CID 119464005
[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-pyridin-4-ylmethanone
CID 97031337
3-[1-[2-(4-methylpiperazin-1-yl)pyridine-4-carbonyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154806869
ethyl 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylate
CID 2762483

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride (CID 120659972) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride is CN1CCN(c2cc(C(=O)N3C[C@H]4CNC[C@H]4C3)ccn2)CC1.Cl.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride?
The InChIKey is KGAGGLAPANKNBF-JSXJMZBESA-N. The full InChI is InChI=1S/C17H25N5O.2ClH/c1-20-4-6-21(7-5-20)16-8-13(2-3-19-16)17(23)22-11-14-9-18-10-15(14)12-22;;/h2-3,8,14-15,18H,4-7,9-12H2,1H3;2*1H/t14-,15+;;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride has a molecular weight of 388.34 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methanone;dihydrochloride is sourced from PubChem (CID 120659972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).