4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid

C23H29N5O5 — CID 89044472

IUPAC4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid
SMILES[H]/N=C(\c1cccc(CO)c1)c1nc(C(=O)O)cc(N(C)CCO)c1NC(=C)N1CCOCC1
InChIInChI=1S/C23H29N5O5/c1-15(28-7-10-33-11-8-28)25-21-19(27(2)6-9-29)13-18(23(31)32)26-22(21)20(24)17-5-3-4-16(12-17)14-30/h3-5,12-13,24-25,29-30H,1,6-11,14H2,2H3,(H,31,32)/b24-20+
InChIKeyGFRIRTQJIRFXQA-HIXSDJFHSA-N
MW455.52 g/mol
LogP1.33
Rot. Bonds10

About 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid

4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid (PubChem CID 89044472) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid
PubChem CID89044472
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Name4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid
SMILES[H]/N=C(\c1cccc(CO)c1)c1nc(C(=O)O)cc(N(C)CCO)c1NC(=C)N1CCOCC1
InChIInChI=1S/C23H29N5O5/c1-15(28-7-10-33-11-8-28)25-21-19(27(2)6-9-29)13-18(23(31)32)26-22(21)20(24)17-5-3-4-16(12-17)14-30/h3-5,12-13,24-25,29-30H,1,6-11,14H2,2H3,(H,31,32)/b24-20+
InChIKeyGFRIRTQJIRFXQA-HIXSDJFHSA-N
XLogP1.33
TPSA142.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid?
The IUPAC name of 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid (CID 89044472) is 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid?
The canonical SMILES for 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid is [H]/N=C(\c1cccc(CO)c1)c1nc(C(=O)O)cc(N(C)CCO)c1NC(=C)N1CCOCC1.
What is the InChIKey of 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid?
The InChIKey is GFRIRTQJIRFXQA-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-15(28-7-10-33-11-8-28)25-21-19(27(2)6-9-29)13-18(23(31)32)26-22(21)20(24)17-5-3-4-16(12-17)14-30/h3-5,12-13,24-25,29-30H,1,6-11,14H2,2H3,(H,31,32)/b24-20+.
What are the key properties of 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid?
4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid has a molecular weight of 455.52 g/mol, XLogP of 1.33, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxyethyl(methyl)amino]-6-[3-(hydroxymethyl)benzenecarboximidoyl]-5-(1-morpholin-4-ylethenylamino)pyridine-2-carboxylic acid is sourced from PubChem (CID 89044472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).