methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate

C30H30N2O4 — CID 155134704

IUPACmethyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Oc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)n1
InChIInChI=1S/C30H30N2O4/c1-35-29(34)26-3-2-4-27(32-26)36-25-11-5-22(6-12-25)28(33)31-24-9-7-23(8-10-24)30-16-19-13-20(17-30)15-21(14-19)18-30/h2-12,19-21H,13-18H2,1H3,(H,31,33)
InChIKeyXZHVLWXEIROHKH-UHFFFAOYSA-N
MW482.58 g/mol
LogP6.38
Rot. Bonds6

About methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate

methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate (PubChem CID 155134704) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
PubChem CID155134704
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Namemethyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(Oc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)n1
InChIInChI=1S/C30H30N2O4/c1-35-29(34)26-3-2-4-27(32-26)36-25-11-5-22(6-12-25)28(33)31-24-9-7-23(8-10-24)30-16-19-13-20(17-30)15-21(14-19)18-30/h2-12,19-21H,13-18H2,1H3,(H,31,33)
InChIKeyXZHVLWXEIROHKH-UHFFFAOYSA-N
XLogP6.38
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-2-carboxylic acid
CID 155134030
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155134560
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
ethyl 2-[3-[4-[(4-methoxybenzoyl)amino]phenyl]-1-adamantyl]acetate
CID 23996001
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536
methyl 4-[[2-[4-(1-adamantyl)-N-methylanilino]phenyl]carbamoyl]benzoate
CID 10601277
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
2-[4-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]phenoxy]benzoic acid
CID 155697042
N-[4-(1-adamantyl)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 38106623
6-[4-[4-(1-adamantyl)-2-chlorophenoxy]anilino]pyridine-2-carboxylic acid
CID 155133547

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate (CID 155134704) is methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate is COC(=O)c1cccc(Oc2ccc(C(=O)Nc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)cc2)n1.
What is the InChIKey of methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate?
The InChIKey is XZHVLWXEIROHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-35-29(34)26-3-2-4-27(32-26)36-25-11-5-22(6-12-25)28(33)31-24-9-7-23(8-10-24)30-16-19-13-20(17-30)15-21(14-19)18-30/h2-12,19-21H,13-18H2,1H3,(H,31,33).
What are the key properties of methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate?
methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate is sourced from PubChem (CID 155134704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).