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

C30H31N3O3 — CID 155134560

IUPACmethyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C30H31N3O3/c1-36-29(35)26-6-3-11-31-27(26)32-25-5-2-4-22(15-25)28(34)33-24-9-7-23(8-10-24)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-11,15,19-21H,12-14,16-18H2,1H3,(H,31,32)(H,33,34)
InChIKeyNQHZSQFIKBRXKS-UHFFFAOYSA-N
MW481.60 g/mol
LogP6.33
Rot. Bonds6

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

methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate (PubChem CID 155134560) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
PubChem CID155134560
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Namemethyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C30H31N3O3/c1-36-29(35)26-6-3-11-31-27(26)32-25-5-2-4-22(15-25)28(34)33-24-9-7-23(8-10-24)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-11,15,19-21H,12-14,16-18H2,1H3,(H,31,32)(H,33,34)
InChIKeyNQHZSQFIKBRXKS-UHFFFAOYSA-N
XLogP6.33
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155697433
methyl 2-[3-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylate
CID 155133693
methyl 2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylate
CID 155134582
2-[[4-[4-(1-adamantyl)anilino]benzoyl]amino]pyridine-3-carboxylic acid
CID 155133809
3-[4-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]benzoic acid
CID 155133864
N-[4-(1-adamantyl)phenyl]-3-(methanesulfonamido)benzamide
CID 41448880
methyl 2-(adamantane-1-carbonylamino)pyridine-3-carboxylate
CID 155558946
2-[4-[[4-(1-adamantyl)-2-chlorophenyl]carbamoyl]anilino]pyridine-3-carboxylic acid
CID 155133862
2-[3-[4-(1-adamantyl)-2-chloroanilino]anilino]pyridine-3-carboxylic acid
CID 155134050
methyl 6-[4-[[4-(1-adamantyl)phenyl]carbamoyl]phenoxy]pyridine-2-carboxylate
CID 155134704
N-[4-(9-tricyclo[5.3.1.04,9]undecanyl)phenyl]-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 155134137
N-[4-(1-adamantyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate (CID 155134560) is methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1cccc(C(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
The InChIKey is NQHZSQFIKBRXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-36-29(35)26-6-3-11-31-27(26)32-25-5-2-4-22(15-25)28(34)33-24-9-7-23(8-10-24)30-16-19-12-20(17-30)14-21(13-19)18-30/h2-11,15,19-21H,12-14,16-18H2,1H3,(H,31,32)(H,33,34).
What are the key properties of methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate?
methyl 2-[3-[[4-(1-adamantyl)phenyl]carbamoyl]anilino]pyridine-3-carboxylate has a molecular weight of 481.60 g/mol, XLogP of 6.33, 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)phenyl]carbamoyl]anilino]pyridine-3-carboxylate is sourced from PubChem (CID 155134560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).