methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate

C24H30N4O3 — CID 129024037

IUPACmethyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)OC)nc1Nc1ccccc1)C1CCC1
InChIInChI=1S/C24H30N4O3/c1-30-18-11-13-28(14-12-18)20-15-19(24(29)31-2)27-23(26-17-9-4-3-5-10-17)21(20)22(25)16-7-6-8-16/h3-5,9-10,15-16,18,25H,6-8,11-14H2,1-2H3,(H,26,27)/b25-22+
InChIKeyNTIOGWFOIHWFNJ-YYDJUVGSSA-N
MW422.53 g/mol
LogP4.39
Rot. Bonds7

About methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate

methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate (PubChem CID 129024037) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
PubChem CID129024037
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Namemethyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
SMILES[H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)OC)nc1Nc1ccccc1)C1CCC1
InChIInChI=1S/C24H30N4O3/c1-30-18-11-13-28(14-12-18)20-15-19(24(29)31-2)27-23(26-17-9-4-3-5-10-17)21(20)22(25)16-7-6-8-16/h3-5,9-10,15-16,18,25H,6-8,11-14H2,1-2H3,(H,26,27)/b25-22+
InChIKeyNTIOGWFOIHWFNJ-YYDJUVGSSA-N
XLogP4.39
TPSA87.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 145290461
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
tert-butyl 5-[3-(cyclobutanecarboximidoyl)-2-(4-fluoroanilino)-6-methoxycarbonyl-4-pyridinyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 145290125
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
CID 129023897
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 129024227
6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290611
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
[4-[(3aR,7aS)-1-acetyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-6-carboxy-3-(cyclobutanecarboximidoyl)-2-pyridinyl]-phenylazanium
CID 145290757
6-anilino-5-ethanimidoyl-4-(4-hydroxypiperidin-1-yl)pyridine-2-carbaldehyde;methoxyethane
CID 145290098

Frequently Asked Questions

What is the IUPAC name of methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate?
The IUPAC name of methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate (CID 129024037) is methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate?
The canonical SMILES for methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate is [H]/N=C(/c1c(N2CCC(OC)CC2)cc(C(=O)OC)nc1Nc1ccccc1)C1CCC1.
What is the InChIKey of methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate?
The InChIKey is NTIOGWFOIHWFNJ-YYDJUVGSSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-30-18-11-13-28(14-12-18)20-15-19(24(29)31-2)27-23(26-17-9-4-3-5-10-17)21(20)22(25)16-7-6-8-16/h3-5,9-10,15-16,18,25H,6-8,11-14H2,1-2H3,(H,26,27)/b25-22+.
What are the key properties of methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate?
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 4.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 129024037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).