2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid

C29H29N3O3 — CID 155133809

IUPAC2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncccc1C(=O)O)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C29H29N3O3/c33-27(32-26-25(28(34)35)2-1-11-30-26)21-3-7-23(8-4-21)31-24-9-5-22(6-10-24)29-15-18-12-19(16-29)14-20(13-18)17-29/h1-11,18-20,31H,12-17H2,(H,34,35)(H,30,32,33)
InChIKeyUWNBDYHBFGGKDJ-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.24
Rot. Bonds6

About 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid

2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid (PubChem CID 155133809) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
PubChem CID155133809
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
SMILESO=C(Nc1ncccc1C(=O)O)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
InChIInChI=1S/C29H29N3O3/c33-27(32-26-25(28(34)35)2-1-11-30-26)21-3-7-23(8-4-21)31-24-9-5-22(6-10-24)29-15-18-12-19(16-29)14-20(13-18)17-29/h1-11,18-20,31H,12-17H2,(H,34,35)(H,30,32,33)
InChIKeyUWNBDYHBFGGKDJ-UHFFFAOYSA-N
XLogP6.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
CID 155134030
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
2-[(4-chlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 63654258
2-(pyridine-4-carbonylamino)pyridine-3-carboxylic acid
CID 55246558
2-[4-[4-(1-adamantyl)anilino]anilino]-N-ethylbenzamide
CID 155134077
2-(2,3-dihydro-1H-indene-5-carbonylamino)pyridine-3-carboxylic acid
CID 63652531
2-(4-acetylanilino)pyridine-3-carboxylic acid
CID 14222049

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid (CID 155133809) is 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid is O=C(Nc1ncccc1C(=O)O)c1ccc(Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid?
The InChIKey is UWNBDYHBFGGKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-27(32-26-25(28(34)35)2-1-11-30-26)21-3-7-23(8-4-21)31-24-9-5-22(6-10-24)29-15-18-12-19(16-29)14-20(13-18)17-29/h1-11,18-20,31H,12-17H2,(H,34,35)(H,30,32,33).
What are the key properties of 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid?
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid has a molecular weight of 467.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 155133809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).