methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate

C18H20N4O3 — CID 171051995

IUPACmethyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN(Cc3cccnc3)CC2)ccc1N=O
InChIInChI=1S/C18H20N4O3/c1-25-18(23)16-11-15(4-5-17(16)20-24)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHRCZIQMEBOCDKI-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate

methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate (PubChem CID 171051995) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
PubChem CID171051995
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Namemethyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate
SMILESCOC(=O)c1cc(N2CCN(Cc3cccnc3)CC2)ccc1N=O
InChIInChI=1S/C18H20N4O3/c1-25-18(23)16-11-15(4-5-17(16)20-24)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3
InChIKeyHRCZIQMEBOCDKI-UHFFFAOYSA-N
XLogP2.59
TPSA75.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
methyl 2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]sulfonylbenzoate
CID 24731908
1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)piperazine;oxalic acid
CID 17367073
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
3-(2-methoxyethyl)-7-[4-(pyridin-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126899058
methyl 3-[[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl]-1H-indole-6-carboxylate
CID 23797769
2-[[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]-4-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzamide
CID 142678118
methyl 2-[4-(2-pyridin-3-ylethynyl)phenyl]-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyridine-4-carboxylate
CID 68757085
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
2-amino-5-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]benzoic acid
CID 139774634

Frequently Asked Questions

What is the IUPAC name of methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate (CID 171051995) is methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate is COC(=O)c1cc(N2CCN(Cc3cccnc3)CC2)ccc1N=O.
What is the InChIKey of methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate?
The InChIKey is HRCZIQMEBOCDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-25-18(23)16-11-15(4-5-17(16)20-24)22-9-7-21(8-10-22)13-14-3-2-6-19-12-14/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate?
methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate has a molecular weight of 340.38 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitroso-5-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoate is sourced from PubChem (CID 171051995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).