6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid

C25H30N4O5 — CID 129023897

IUPAC6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCN(C(=O)OC)CC2)cc(C(=O)O)nc1Nc1ccccc1)C1CCC1
InChIInChI=1S/C25H30N4O5/c1-33-25(32)29-12-10-16(11-13-29)15-34-20-14-19(24(30)31)28-23(27-18-8-3-2-4-9-18)21(20)22(26)17-6-5-7-17/h2-4,8-9,14,16-17,26H,5-7,10-13,15H2,1H3,(H,27,28)(H,30,31)/b26-22+
InChIKeyBATIZZBLDGORCD-XTCLZLMSSA-N
MW466.54 g/mol
LogP4.55
Rot. Bonds8

About 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid

6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid (PubChem CID 129023897) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
PubChem CID129023897
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC Name6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(OCC2CCN(C(=O)OC)CC2)cc(C(=O)O)nc1Nc1ccccc1)C1CCC1
InChIInChI=1S/C25H30N4O5/c1-33-25(32)29-12-10-16(11-13-29)15-34-20-14-19(24(30)31)28-23(27-18-8-3-2-4-9-18)21(20)22(26)17-6-5-7-17/h2-4,8-9,14,16-17,26H,5-7,10-13,15H2,1H3,(H,27,28)(H,30,31)/b26-22+
InChIKeyBATIZZBLDGORCD-XTCLZLMSSA-N
XLogP4.55
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-(oxan-4-ylmethoxy)pyridine-2-carboxylic acid
CID 129024316
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914
6-anilino-5-(cyclobutanecarboximidoyl)-4-[3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023938
6-anilino-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carbaldehyde
CID 155030047
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-morpholin-4-ylpiperidin-1-yl)pyridine-2-carboxylic acid
CID 129024212
ethyl 6-[(2-chloro-6-methyl-4-pyridinyl)amino]-5-(cyclobutanecarboximidoyl)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 129024227
methyl 4-[(2-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110411471
3-cyclobutyl-4-(cyclohexylmethoxy)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;3-cyclobutyl-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid;methyl carbonochloridate
CID 159688997
methyl 4-[(3-methylphenoxy)methyl]piperidine-1-carboxylate
CID 110638931
6-anilino-4-chloro-5-ethanimidoylpyridine-2-carboxylic acid
CID 145290171
6-anilino-4-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-5-ethanimidoylpyridine-2-carboxylic acid
CID 129024070

Frequently Asked Questions

What is the IUPAC name of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid?
The IUPAC name of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid (CID 129023897) is 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid is [H]/N=C(/c1c(OCC2CCN(C(=O)OC)CC2)cc(C(=O)O)nc1Nc1ccccc1)C1CCC1.
What is the InChIKey of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid?
The InChIKey is BATIZZBLDGORCD-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H30N4O5/c1-33-25(32)29-12-10-16(11-13-29)15-34-20-14-19(24(30)31)28-23(27-18-8-3-2-4-9-18)21(20)22(26)17-6-5-7-17/h2-4,8-9,14,16-17,26H,5-7,10-13,15H2,1H3,(H,27,28)(H,30,31)/b26-22+.
What are the key properties of 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid?
6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid has a molecular weight of 466.54 g/mol, XLogP of 4.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-5-(cyclobutanecarboximidoyl)-4-[(1-methoxycarbonylpiperidin-4-yl)methoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 129023897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).