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

C33H39N5O5 — CID 129033724

IUPAC5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCN(C(=O)OCc2ccccc2)CC1)C(C)C
InChIInChI=1S/C33H39N5O5/c1-22(2)30(34)29-27(24-8-10-26(11-9-24)37-16-18-42-19-17-37)20-28(32(39)40)36-31(29)35-25-12-14-38(15-13-25)33(41)43-21-23-6-4-3-5-7-23/h3-11,20,22,25,34H,12-19,21H2,1-2H3,(H,35,36)(H,39,40)/b34-30+
InChIKeyUQRGMTUFWJRXPL-VBMGMRCRSA-N
MW585.71 g/mol
LogP5.52
Rot. Bonds9

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

5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid (PubChem CID 129033724) 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-4-yl)amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid
PubChem CID129033724
Molecular FormulaC33H39N5O5
Molecular Weight585.71 g/mol
Exact Mass585.30
IUPAC Name5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCN(C(=O)OCc2ccccc2)CC1)C(C)C
InChIInChI=1S/C33H39N5O5/c1-22(2)30(34)29-27(24-8-10-26(11-9-24)37-16-18-42-19-17-37)20-28(32(39)40)36-31(29)35-25-12-14-38(15-13-25)33(41)43-21-23-6-4-3-5-7-23/h3-11,20,22,25,34H,12-19,21H2,1-2H3,(H,35,36)(H,39,40)/b34-30+
InChIKeyUQRGMTUFWJRXPL-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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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid?
The IUPAC name of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid (CID 129033724) is 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid?
The canonical SMILES for 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid is [H]/N=C(/c1c(-c2ccc(N3CCOCC3)cc2)cc(C(=O)O)nc1NC1CCN(C(=O)OCc2ccccc2)CC1)C(C)C.
What is the InChIKey of 5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-yl)amino]pyridine-2-carboxylic acid?
The InChIKey is UQRGMTUFWJRXPL-VBMGMRCRSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-22(2)30(34)29-27(24-8-10-26(11-9-24)37-16-18-42-19-17-37)20-28(32(39)40)36-31(29)35-25-12-14-38(15-13-25)33(41)43-21-23-6-4-3-5-7-23/h3-11,20,22,25,34H,12-19,21H2,1-2H3,(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-4-yl)amino]pyridine-2-carboxylic acid?
5-(2-methylpropanimidoyl)-4-(4-morpholin-4-ylphenyl)-6-[(1-phenylmethoxycarbonylpiperidin-4-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-4-yl)amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 129033724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).