methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid

C23H31ClN4O4 — CID 159224507

IUPACmethyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid
SMILESC1CCNCC1.COC(=O)c1cc(Cl)ccn1.O=C(O)c1cc(N2CCCCC2)ccn1
InChIInChI=1S/C11H14N2O2.C7H6ClNO2.C5H11N/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13;1-11-7(10)6-4-5(8)2-3-9-6;1-2-4-6-5-3-1/h4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3;6H,1-5H2
InChIKeyKSCRMPOCRHQJJJ-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.05
Rot. Bonds3

About methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid

methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid (PubChem CID 159224507) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid.

Molecular Properties

Compound Namemethyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid
PubChem CID159224507
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Namemethyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid
SMILESC1CCNCC1.COC(=O)c1cc(Cl)ccn1.O=C(O)c1cc(N2CCCCC2)ccn1
InChIInChI=1S/C11H14N2O2.C7H6ClNO2.C5H11N/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13;1-11-7(10)6-4-5(8)2-3-9-6;1-2-4-6-5-3-1/h4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3;6H,1-5H2
InChIKeyKSCRMPOCRHQJJJ-UHFFFAOYSA-N
XLogP4.05
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3,6-dichloro-4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]pyridine-2-carboxylate
CID 87340362
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CID 156565923
4-(3-Chloro-4-fluoroanilino)pyridine-2-carboxylic acid
CID 43143085
4-(3-Chloro-2-fluoroanilino)pyridine-2-carboxylic acid
CID 43326161
4-(5-Chloro-2-fluoroanilino)pyridine-2-carboxylic acid
CID 43438570
4-(4-Chloro-2-fluoroanilino)pyridine-2-carboxylic acid
CID 54954336
4-(4-Chloro-3-fluoroanilino)pyridine-2-carboxylic acid
CID 54955398
Methyl 4-(3-chloro-4-fluoroanilino)pyridine-2-carboxylate
CID 66286426
4-(3-Chloro-5-fluoroanilino)pyridine-2-carboxylic acid
CID 113950569
Methyl 4-amino-3-chloro-6-pyridin-2-ylpyridine-2-carboxylate
CID 22677455
Methyl 4-amino-3-chloro-6-(5-chloro-2-pyridinyl)pyridine-2-carboxylate
CID 22677501
Methyl 4-(4-aminopiperidin-1-yl)pyridine-2-carboxylate
CID 66287109

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid?
The IUPAC name of methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid (CID 159224507) is methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid.
What is the SMILES notation for methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid?
The canonical SMILES for methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid is C1CCNCC1.COC(=O)c1cc(Cl)ccn1.O=C(O)c1cc(N2CCCCC2)ccn1.
What is the InChIKey of methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid?
The InChIKey is KSCRMPOCRHQJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2.C7H6ClNO2.C5H11N/c14-11(15)10-8-9(4-5-12-10)13-6-2-1-3-7-13;1-11-7(10)6-4-5(8)2-3-9-6;1-2-4-6-5-3-1/h4-5,8H,1-3,6-7H2,(H,14,15);2-4H,1H3;6H,1-5H2.
What are the key properties of methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid?
methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid has a molecular weight of 462.98 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloropyridine-2-carboxylate;piperidine;4-piperidin-1-ylpyridine-2-carboxylic acid is sourced from PubChem (CID 159224507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).