tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate

C27H27N3O2 — CID 67394423

IUPACtert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3cccc4ncccc34)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H27N3O2/c1-17-11-12-24(22(14-17)26(31)32-27(3,4)5)30-19-15-18(2)25(29-16-19)21-8-6-10-23-20(21)9-7-13-28-23/h6-16,30H,1-5H3
InChIKeyQIDMJOBXMZOPCD-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.61
Rot. Bonds4

About tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate

tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate (PubChem CID 67394423) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
PubChem CID67394423
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Nametert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate
SMILESCc1ccc(Nc2cnc(-c3cccc4ncccc34)c(C)c2)c(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H27N3O2/c1-17-11-12-24(22(14-17)26(31)32-27(3,4)5)30-19-15-18(2)25(29-16-19)21-8-6-10-23-20(21)9-7-13-28-23/h6-16,30H,1-5H3
InChIKeyQIDMJOBXMZOPCD-UHFFFAOYSA-N
XLogP6.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate with MolForge

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Related Compounds

tert-butyl 5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoate;5-methyl-2-[(5-methyl-6-pyrazin-2-yl-3-pyridinyl)amino]benzoic acid
CID 67395507
tert-butyl 5-methyl-2-[[2-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl]amino]benzoate
CID 56967051
tert-butyl 2-[[6-(3-cyclopropyloxyphenyl)-5-ethyl-3-pyridinyl]amino]-5-methylbenzoate
CID 142788115
[2-[[6-(2-fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
CID 87441041
5-methyl-2-(quinolin-5-ylsulfonylamino)benzoic acid
CID 51134356
tert-butyl 5-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]benzoate
CID 19261414
ethyl 2-[[6-(2-fluoro-5-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate;2-[[6-(2-fluorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 159575166
2-[[6-(3-methoxyphenyl)-5-phenyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847512
2-bromo-5-methyl-N-quinolin-5-ylbenzamide
CID 80955712
tert-butyl N-[6-(2,4-dimethylanilino)-3-pyridinyl]carbamate
CID 113016805
tert-butyl N-[5-(2,5-dimethylanilino)-2-pyridinyl]carbamate
CID 113032056
4-(quinolin-5-ylamino)benzoic acid
CID 62230854

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
The IUPAC name of tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate (CID 67394423) is tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate.
What is the SMILES notation for tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
The canonical SMILES for tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate is Cc1ccc(Nc2cnc(-c3cccc4ncccc34)c(C)c2)c(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
The InChIKey is QIDMJOBXMZOPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-17-11-12-24(22(14-17)26(31)32-27(3,4)5)30-19-15-18(2)25(29-16-19)21-8-6-10-23-20(21)9-7-13-28-23/h6-16,30H,1-5H3.
What are the key properties of tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate?
tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate has a molecular weight of 425.53 g/mol, XLogP of 6.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-[(5-methyl-6-quinolin-5-yl-3-pyridinyl)amino]benzoate is sourced from PubChem (CID 67394423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).