2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid

C26H24N2O9 — CID 168633349

IUPAC2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)c3c(C)c(OC)c4ccccn34)cc2C(=O)O)COC1
InChIInChI=1S/C26H24N2O9/c1-14-20(27-10-6-5-7-19(27)23(14)34-2)22(29)15-8-9-18(16(11-15)24(30)31)28-13-37-12-17(25(32)35-3)21(28)26(33)36-4/h5-11H,12-13H2,1-4H3,(H,30,31)
InChIKeyYRVWQJNNSPQZJT-UHFFFAOYSA-N
MW508.48 g/mol
LogP2.58
Rot. Bonds7

About 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid (PubChem CID 168633349) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid.

Molecular Properties

Compound Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
PubChem CID168633349
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)c3c(C)c(OC)c4ccccn34)cc2C(=O)O)COC1
InChIInChI=1S/C26H24N2O9/c1-14-20(27-10-6-5-7-19(27)23(14)34-2)22(29)15-8-9-18(16(11-15)24(30)31)28-13-37-12-17(25(32)35-3)21(28)26(33)36-4/h5-11H,12-13H2,1-4H3,(H,30,31)
InChIKeyYRVWQJNNSPQZJT-UHFFFAOYSA-N
XLogP2.58
TPSA133.08 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid with MolForge

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Related Compounds

methyl 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
CID 66653263
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid
CID 168603275
dimethyl 3-(4-methoxycarbonyl-2-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600780
dimethyl 3-[2-(4-bromobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631719
3-(4-amino-3-methoxycarbonylbenzoyl)-2-methylindolizine-1-carboxylic acid
CID 151503394
dimethyl 3-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633710
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416
methyl 2-amino-5-[1-(2-methoxyethoxy)-2-methylindolizine-3-carbonyl]benzoate
CID 66653176
6-(1-methoxy-2-methylindolizine-3-carbonyl)-1-methylquinolin-4-one
CID 141434341
dimethyl 3-(2-ethoxycarbonyl-4-iodophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631450

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
The IUPAC name of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid (CID 168633349) is 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid.
What is the SMILES notation for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
The canonical SMILES for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)c3c(C)c(OC)c4ccccn34)cc2C(=O)O)COC1.
What is the InChIKey of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
The InChIKey is YRVWQJNNSPQZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O9/c1-14-20(27-10-6-5-7-19(27)23(14)34-2)22(29)15-8-9-18(16(11-15)24(30)31)28-13-37-12-17(25(32)35-3)21(28)26(33)36-4/h5-11H,12-13H2,1-4H3,(H,30,31).
What are the key properties of 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid?
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid has a molecular weight of 508.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoic acid is sourced from PubChem (CID 168633349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).