2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

C28H35N3O3 — CID 53210721

IUPAC2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCN(CCC12CC3CC(CC(C3)C1)C2)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C28H35N3O3/c1-3-31(9-8-28-14-19-10-20(15-28)12-21(11-19)16-28)25-24(27(33)34)13-23(17-29-25)30-26(32)22-6-4-18(2)5-7-22/h4-7,13,17,19-21H,3,8-12,14-16H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyPPBGURNGYJIFKG-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.77
Rot. Bonds8

About 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid

2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (PubChem CID 53210721) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
PubChem CID53210721
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC Name2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
SMILESCCN(CCC12CC3CC(CC(C3)C1)C2)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)O
InChIInChI=1S/C28H35N3O3/c1-3-31(9-8-28-14-19-10-20(15-28)12-21(11-19)16-28)25-24(27(33)34)13-23(17-29-25)30-26(32)22-6-4-18(2)5-7-22/h4-7,13,17,19-21H,3,8-12,14-16H2,1-2H3,(H,30,32)(H,33,34)
InChIKeyPPBGURNGYJIFKG-UHFFFAOYSA-N
XLogP5.77
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[butyl(methyl)amino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093980
2-[[(2R)-1,4-dioxan-2-yl]methyl-methylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 95075708
2-[(3,3-dimethyl-2-oxobutyl)-ethylamino]-5-[(4-methoxybenzoyl)amino]pyridine-3-carboxylic acid
CID 53094282
5-benzamido-2-[bis(2-methylpropyl)amino]pyridine-3-carboxylic acid
CID 53094198
2-(dipropylamino)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53094040
2-[butyl(methyl)amino]-5-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 53093981
2-(dipropylamino)-5-(thiophene-2-carbonylamino)pyridine-3-carboxylic acid
CID 53094042
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]pyridine-3-carboxylic acid
CID 53093985
5-acetamido-2-[benzyl(ethyl)amino]pyridine-3-carboxylic acid
CID 53093967
5-[(4-methylbenzoyl)amino]-2-[4-[methyl(3-propan-2-yloxypropyl)amino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 83283318
N-[6-(ethylamino)-3-pyridinyl]-4-methylbenzamide
CID 115268582
N-[4-(diethylamino)phenyl]-6-(4-methylanilino)pyridine-3-carboxamide
CID 109162272

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid (CID 53210721) is 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is CCN(CCC12CC3CC(CC(C3)C1)C2)c1ncc(NC(=O)c2ccc(C)cc2)cc1C(=O)O.
What is the InChIKey of 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
The InChIKey is PPBGURNGYJIFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-3-31(9-8-28-14-19-10-20(15-28)12-21(11-19)16-28)25-24(27(33)34)13-23(17-29-25)30-26(32)22-6-4-18(2)5-7-22/h4-7,13,17,19-21H,3,8-12,14-16H2,1-2H3,(H,30,32)(H,33,34).
What are the key properties of 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid?
2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid has a molecular weight of 461.61 g/mol, XLogP of 5.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)ethyl-ethylamino]-5-[(4-methylbenzoyl)amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 53210721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).