5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid

C33H39N5O5 — CID 145290071

IUPAC5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCCN(C(=O)OCc2ccccc2)C1)C(C)C
InChIInChI=1S/C33H39N5O5/c1-22(2)30(34)29-27(24-10-12-26(13-11-24)37-15-17-42-18-16-37)19-28(32(39)40)36-31(29)35-25-9-6-14-38(20-25)33(41)43-21-23-7-4-3-5-8-23/h3-5,7-8,10-13,19,22,25,34H,6,9,14-18,20-21H2,1-2H3,(H,35,36)(H,39,40)/b34-30+
InChIKeyOUAOVYPEACXGOK-VBMGMRCRSA-N
MW585.71 g/mol
LogP5.52
Rot. Bonds9

About 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid

5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid (PubChem CID 145290071) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid
PubChem CID145290071
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCCN(C(=O)OCc2ccccc2)C1)C(C)C
InChIInChI=1S/C33H39N5O5/c1-22(2)30(34)29-27(24-10-12-26(13-11-24)37-15-17-42-18-16-37)19-28(32(39)40)36-31(29)35-25-9-6-14-38(20-25)33(41)43-21-23-7-4-3-5-8-23/h3-5,7-8,10-13,19,22,25,34H,6,9,14-18,20-21H2,1-2H3,(H,35,36)(H,39,40)/b34-30+
InChIKeyOUAOVYPEACXGOK-VBMGMRCRSA-N
XLogP5.52
TPSA128.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-[[3-[[3-[[2-[3-Carboxypropanoyl(methyl)amino]ethyl-pentan-3-ylamino]methyl]benzoyl]amino]-6-morpholin-4-ylpyridine-2-carbonyl]amino]phenyl]ethyl]benzoic acid
CID 140312439
Benzyl 4-[4-(cyclopropylmethylcarbamoyl)-6-morpholin-4-ylpyrimidin-2-yl]-2-phenylpiperazine-1-carboxylate
CID 152043232
Ethyl 6-anilino-5-phenylpyridine-2-carboxylate
CID 14003684
Ethyl 6-(4-methylanilino)-5-phenylpyridine-2-carboxylate
CID 14003685
Ethyl 6-(ethylamino)-5-phenylpyridine-2-carboxylate
CID 14003689
methyl 2-fluoro-4-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
CID 54591366
Methyl 2-fluoro-4-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
CID 67467865
methyl 2-fluoro-5-[(3R)-4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
CID 67468248
Methyl 2-fluoro-5-[4-[6-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]-3-methylpiperazin-1-yl]benzoate
CID 67468250
2-benzoyloxyethyl-[[4-[(1R)-1-[5-[6-[[4-(difluoromethyl)pyridin-2-yl]amino]-4-methylpyridin-2-yl]pyridin-2-yl]-1-hydroxyethyl]cyclohexanecarbonyl]oxymethyl]-dimethylazanium
CID 118363691
4-[4-(4-Cyanopiperidin-1-yl)phenyl]-6-(3,5-difluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129023556
4-[4-(4-Cyanopiperidin-1-yl)phenyl]-6-(3-fluoroanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129023557

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid (CID 145290071) is 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCCN(C(=O)OCc2ccccc2)C1)C(C)C.
What is the InChIKey of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid?
The InChIKey is OUAOVYPEACXGOK-VBMGMRCRSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-22(2)30(34)29-27(24-10-12-26(13-11-24)37-15-17-42-18-16-37)19-28(32(39)40)36-31(29)35-25-9-6-14-38(20-25)33(41)43-21-23-7-4-3-5-8-23/h3-5,7-8,10-13,19,22,25,34H,6,9,14-18,20-21H2,1-2H3,(H,35,36)(H,39,40)/b34-30+.
What are the key properties of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid?
5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid has a molecular weight of 585.71 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-3-yl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 145290071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).