methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride

C18H22ClN3O4 — CID 70393084

IUPACmethyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cncc(-c2cccc(OCCC(N)CC(N)=O)c2)c1.Cl
InChIInChI=1S/C18H21N3O4.ClH/c1-24-18(23)14-7-13(10-21-11-14)12-3-2-4-16(8-12)25-6-5-15(19)9-17(20)22;/h2-4,7-8,10-11,15H,5-6,9,19H2,1H3,(H2,20,22);1H
InChIKeyUZJMEHFPVMYXPL-UHFFFAOYSA-N
MW379.84 g/mol
LogP1.93
Rot. Bonds8

About methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride

methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride (PubChem CID 70393084) has the molecular formula C18H22ClN3O4 and a molecular weight of 379.84 g/mol. Its IUPAC name is methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride
PubChem CID70393084
Molecular FormulaC18H22ClN3O4
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Namemethyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cncc(-c2cccc(OCCC(N)CC(N)=O)c2)c1.Cl
InChIInChI=1S/C18H21N3O4.ClH/c1-24-18(23)14-7-13(10-21-11-14)12-3-2-4-16(8-12)25-6-5-15(19)9-17(20)22;/h2-4,7-8,10-11,15H,5-6,9,19H2,1H3,(H2,20,22);1H
InChIKeyUZJMEHFPVMYXPL-UHFFFAOYSA-N
XLogP1.93
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 5-[3-(propylcarbamoyloxy)phenyl]pyridine-3-carboxylate
CID 177119381
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
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CID 67354449
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429
methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
CID 169408037
5-(3-methoxyphenyl)-N-[(1R)-1-phenylethyl]pyridine-3-carbohydrazide
CID 118934572
methyl 5-(2-hydroxyphenyl)pyridine-3-carboxylate
CID 117222190
methyl 4-[4-(5-ethoxy-3-pyridinyl)phenyl]benzoate
CID 171698039
5-(3-methoxyphenyl)-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 58833104
methyl 3-(5,6-dimethoxy-3-pyridinyl)benzoate
CID 90046409

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride (CID 70393084) is methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride is COC(=O)c1cncc(-c2cccc(OCCC(N)CC(N)=O)c2)c1.Cl.
What is the InChIKey of methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride?
The InChIKey is UZJMEHFPVMYXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4.ClH/c1-24-18(23)14-7-13(10-21-11-14)12-3-2-4-16(8-12)25-6-5-15(19)9-17(20)22;/h2-4,7-8,10-11,15H,5-6,9,19H2,1H3,(H2,20,22);1H.
What are the key properties of methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride?
methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride has a molecular weight of 379.84 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(3,5-diamino-5-oxopentoxy)phenyl]pyridine-3-carboxylate;hydrochloride is sourced from PubChem (CID 70393084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).