methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate

C30H30ClN3O3 — CID 155133693

IUPACmethyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1
InChIInChI=1S/C30H30ClN3O3/c1-37-29(36)24-6-3-9-32-27(24)33-23-5-2-4-21(13-23)28(35)34-26-8-7-22(14-25(26)31)30-15-18-10-19(16-30)12-20(11-18)17-30/h2-9,13-14,18-20H,10-12,15-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyQDUDVALJPRAZIV-UHFFFAOYSA-N
MW516.04 g/mol
LogP6.99
Rot. Bonds6

About methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate

methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate (PubChem CID 155133693) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
PubChem CID155133693
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC Namemethyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1
InChIInChI=1S/C30H30ClN3O3/c1-37-29(36)24-6-3-9-32-27(24)33-23-5-2-4-21(13-23)28(35)34-26-8-7-22(14-25(26)31)30-15-18-10-19(16-30)12-20(11-18)17-30/h2-9,13-14,18-20H,10-12,15-17H2,1H3,(H,32,33)(H,34,35)
InChIKeyQDUDVALJPRAZIV-UHFFFAOYSA-N
XLogP6.99
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862
methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155697433
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
methyl 2-(adamantane-1-carbonylamino)pyridine-3-carboxylate
CID 155558946
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
1-[[3-[4-(1-adamantyl)-2-chloroanilino]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 155133599
2-[[1-[[4-(1-adamantyl)-2-chlorophenyl]methyl]-2,3-dihydroindol-6-yl]amino]pyridine-3-carboxylic acid
CID 155133800
methyl 2-[4-[[2-bromo-4-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]benzoate
CID 155696969
methyl 2-[3-[(2-chloro-4-cyclohexylphenyl)carbamoyl]anilino]-5-methoxybenzoate
CID 155133854
6-[4-[4-(1-adamantyl)-2-chloroanilino]anilino]-3-methoxypyridine-2-carboxylic acid
CID 155134642

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate (CID 155133693) is methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2Cl)c1.
What is the InChIKey of methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The InChIKey is QDUDVALJPRAZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-37-29(36)24-6-3-9-32-27(24)33-23-5-2-4-21(13-23)28(35)34-26-8-7-22(14-25(26)31)30-15-18-10-19(16-30)12-20(11-18)17-30/h2-9,13-14,18-20H,10-12,15-17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate?
methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate has a molecular weight of 516.04 g/mol, XLogP of 6.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155133693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).