2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid

C26H20N2O6 — CID 168649506

IUPAC2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)C=CC=C1
InChIInChI=1S/C26H20N2O6/c1-33-25(31)19-8-5-6-14-28(23(19)26(32)34-2)17-12-10-16(11-13-17)22-15-20(24(29)30)18-7-3-4-9-21(18)27-22/h3-15H,1-2H3,(H,29,30)
InChIKeyFFIHANDXQPJTBP-UHFFFAOYSA-N
MW456.45 g/mol
LogP4.09
Rot. Bonds5

About 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid

2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid (PubChem CID 168649506) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid
PubChem CID168649506
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)C=CC=C1
InChIInChI=1S/C26H20N2O6/c1-33-25(31)19-8-5-6-14-28(23(19)26(32)34-2)17-12-10-16(11-13-17)22-15-20(24(29)30)18-7-3-4-9-21(18)27-22/h3-15H,1-2H3,(H,29,30)
InChIKeyFFIHANDXQPJTBP-UHFFFAOYSA-N
XLogP4.09
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3-(1,3-benzoxazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168648395
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-(4-methylphenyl)benzoic acid
CID 168646570
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-hydroxybenzoic acid
CID 168650683
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
dimethyl 1-(4-methylquinolin-7-yl)azepine-2,3-dicarboxylate
CID 168647923
europium;2-phenylquinoline-4-carboxylic acid
CID 87730786
4-QUINOLINECARBOXYLIC ACID, 2-PHENYL-, SODIUM SALT (1:1)
CID 167996008
dimethyl 1-(4-chloroquinazolin-6-yl)azepine-2,3-dicarboxylate
CID 168647656
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-(2-fluoro-4-phenylphenyl)azepine-2,3-dicarboxylate
CID 168649060
methyl 2-[4-(furan-2-yl)phenyl]quinoline-4-carboxylate
CID 168525532

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid (CID 168649506) is 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3cc(C(=O)O)c4ccccc4n3)cc2)C=CC=C1.
What is the InChIKey of 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid?
The InChIKey is FFIHANDXQPJTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c1-33-25(31)19-8-5-6-14-28(23(19)26(32)34-2)17-12-10-16(11-13-17)22-15-20(24(29)30)18-7-3-4-9-21(18)27-22/h3-15H,1-2H3,(H,29,30).
What are the key properties of 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid?
2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid has a molecular weight of 456.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 168649506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).