acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol

C19H28N4O11 — CID 145316960

IUPACacetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
SMILESC#C.COc1cc(N2CCC(N3C(O)(O)C(O)(O)N(C)C(O)(O)C3(O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O11.C2H2/c1-18-14(22,23)16(26,27)20(17(28,29)15(18,24)25)10-5-7-19(8-6-10)11-3-4-12(21(30)31)13(9-11)32-2;1-2/h3-4,9-10,22-29H,5-8H2,1-2H3;1-2H
InChIKeyCSFFGOABFXHZGX-UHFFFAOYSA-N
MW488.45 g/mol
LogP-3.38
Rot. Bonds4

About acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol

acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol (PubChem CID 145316960) has the molecular formula C19H28N4O11 and a molecular weight of 488.45 g/mol. Its IUPAC name is acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol.

Molecular Properties

Compound Nameacetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
PubChem CID145316960
Molecular FormulaC19H28N4O11
Molecular Weight488.45 g/mol
Exact Mass488.18
IUPAC Nameacetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol
SMILESC#C.COc1cc(N2CCC(N3C(O)(O)C(O)(O)N(C)C(O)(O)C3(O)O)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H26N4O11.C2H2/c1-18-14(22,23)16(26,27)20(17(28,29)15(18,24)25)10-5-7-19(8-6-10)11-3-4-12(21(30)31)13(9-11)32-2;1-2/h3-4,9-10,22-29H,5-8H2,1-2H3;1-2H
InChIKeyCSFFGOABFXHZGX-UHFFFAOYSA-N
XLogP-3.38
TPSA223.93 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500488.45
LogP ≤ 5-3.38
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
1-[[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]methyl]-4-methylpiperazine
CID 66710854
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133395715
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
(3R,4R)-3-fluoro-1-(3-methoxy-4-nitrophenyl)piperidin-4-amine
CID 140575133
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398

Frequently Asked Questions

What is the IUPAC name of acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol?
The IUPAC name of acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol (CID 145316960) is acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol.
What is the SMILES notation for acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol?
The canonical SMILES for acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol is C#C.COc1cc(N2CCC(N3C(O)(O)C(O)(O)N(C)C(O)(O)C3(O)O)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol?
The InChIKey is CSFFGOABFXHZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O11.C2H2/c1-18-14(22,23)16(26,27)20(17(28,29)15(18,24)25)10-5-7-19(8-6-10)11-3-4-12(21(30)31)13(9-11)32-2;1-2/h3-4,9-10,22-29H,5-8H2,1-2H3;1-2H.
What are the key properties of acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol?
acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol has a molecular weight of 488.45 g/mol, XLogP of -3.38, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine-2,2,3,3,5,5,6,6-octol is sourced from PubChem (CID 145316960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).