benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate

C23H29N5O4 — CID 58638521

IUPACbenzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC1CCN(c2nc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N5O4/c1-18-9-11-26(12-10-18)22-20(28(30)31)7-8-21(24-22)25-13-15-27(16-14-25)23(29)32-17-19-5-3-2-4-6-19/h2-8,18H,9-17H2,1H3
InChIKeyRRIOORZODKXPKB-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.68
Rot. Bonds5

About benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate

benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 58638521) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate
PubChem CID58638521
Molecular FormulaC23H29N5O4
Molecular Weight439.52 g/mol
Exact Mass439.22
IUPAC Namebenzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate
SMILESCC1CCN(c2nc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H29N5O4/c1-18-9-11-26(12-10-18)22-20(28(30)31)7-8-21(24-22)25-13-15-27(16-14-25)23(29)32-17-19-5-3-2-4-6-19/h2-8,18H,9-17H2,1H3
InChIKeyRRIOORZODKXPKB-UHFFFAOYSA-N
XLogP3.68
TPSA92.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-(6-methyl-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 133397615
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
benzyl N-[2-[4-[6-(4-methylpiperidin-1-yl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]carbamate
CID 122336159
benzyl 4-[4-nitro-1-(oxan-2-yl)indazol-3-yl]piperazine-1-carboxylate
CID 134835554
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-pyrido[2,3-b]pyrazin-6-ylpiperazine-1-carboxylate
CID 133397587
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 2-(4-methylpiperidin-1-yl)-4-phenoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46050415
benzyl 2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3556516
benzyl 4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxylate
CID 110645892

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate (CID 58638521) is benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate is CC1CCN(c2nc(N3CCN(C(=O)OCc4ccccc4)CC3)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is RRIOORZODKXPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4/c1-18-9-11-26(12-10-18)22-20(28(30)31)7-8-21(24-22)25-13-15-27(16-14-25)23(29)32-17-19-5-3-2-4-6-19/h2-8,18H,9-17H2,1H3.
What are the key properties of benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate?
benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 439.52 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-(4-methylpiperidin-1-yl)-5-nitro-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58638521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).