6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid

C29H30ClN3O3 — CID 155134642

IUPAC6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
SMILESCOc1ccc(Nc2ccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc2)nc1C(=O)O
InChIInChI=1S/C29H30ClN3O3/c1-36-25-8-9-26(33-27(25)28(34)35)32-22-5-3-21(4-6-22)31-24-7-2-20(13-23(24)30)29-14-17-10-18(15-29)12-19(11-17)16-29/h2-9,13,17-19,31H,10-12,14-16H2,1H3,(H,32,33)(H,34,35)
InChIKeyGZAGJFUEVHSTIX-UHFFFAOYSA-N
MW504.03 g/mol
LogP7.40
Rot. Bonds7

About 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid

6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid (PubChem CID 155134642) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
PubChem CID155134642
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
SMILESCOc1ccc(Nc2ccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc2)nc1C(=O)O
InChIInChI=1S/C29H30ClN3O3/c1-36-25-8-9-26(33-27(25)28(34)35)32-22-5-3-21(4-6-22)31-24-7-2-20(13-23(24)30)29-14-17-10-18(15-29)12-19(11-17)16-29/h2-9,13,17-19,31H,10-12,14-16H2,1H3,(H,32,33)(H,34,35)
InChIKeyGZAGJFUEVHSTIX-UHFFFAOYSA-N
XLogP7.40
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
CID 155133547
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
2-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]cyclohexane-1-carboxylic acid
CID 155134027
2-[4-[4-(1-adamantyl)anilino]anilino]-4-methoxybenzoic acid
CID 155134122
1-[[4-[4-(1-adamantyl)-2-chloroanilino]phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 155133841
2-[4-[2-chloro-4-(3-tricyclo[3.3.1.03,7]nonanyl)anilino]anilino]pyridine-4-carboxylic acid
CID 155134838
2-[5-[4-(1-adamantyl)-2-chloroanilino]indol-1-yl]acetic acid
CID 155133799
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862
3-chloro-6-(3-fluoro-4-methoxyanilino)pyridine-2-carboxylic acid
CID 43381012
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599
2-[3-[4-(1-adamantyl)anilino]anilino]benzoic acid
CID 155133571
N-[4-[2-chloro-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)anilino]phenyl]-2-formylpyrrolidine-1-carboxamide
CID 155697323

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid?
The IUPAC name of 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid (CID 155134642) is 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid.
What is the SMILES notation for 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid?
The canonical SMILES for 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid is COc1ccc(Nc2ccc(Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3Cl)cc2)nc1C(=O)O.
What is the InChIKey of 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid?
The InChIKey is GZAGJFUEVHSTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-36-25-8-9-26(33-27(25)28(34)35)32-22-5-3-21(4-6-22)31-24-7-2-20(13-23(24)30)29-14-17-10-18(15-29)12-19(11-17)16-29/h2-9,13,17-19,31H,10-12,14-16H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid?
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid has a molecular weight of 504.03 g/mol, XLogP of 7.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid is sourced from PubChem (CID 155134642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).