4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate

C44H44N8O12 — CID 161192823

IUPAC4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1noc2c1CCc1cnc(Nc3ccc(C(=O)O)cc3OC)nc1-2.CCOC(=O)c1noc2c1CCc1cnc(Nc3ccc(C(=O)OC(C)(C)C)cc3OC)nc1-2
InChIInChI=1S/C24H26N4O6.C20H18N4O6/c1-6-32-22(30)19-15-9-7-14-12-25-23(27-18(14)20(15)34-28-19)26-16-10-8-13(11-17(16)31-5)21(29)33-24(2,3)4;1-3-29-19(27)16-12-6-4-11-9-21-20(23-15(11)17(12)30-24-16)22-13-7-5-10(18(25)26)8-14(13)28-2/h8,10-12H,6-7,9H2,1-5H3,(H,25,26,27);5,7-9H,3-4,6H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyUTYIZOZIFLRIPD-UHFFFAOYSA-N
MW876.88 g/mol
LogP6.97
Rot. Bonds12

About 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate

4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate (PubChem CID 161192823) has the molecular formula C44H44N8O12 and a molecular weight of 876.88 g/mol. Its IUPAC name is 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate.

Molecular Properties

Compound Name4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
PubChem CID161192823
Molecular FormulaC44H44N8O12
Molecular Weight876.88 g/mol
Exact Mass876.31
IUPAC Name4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate
SMILESCCOC(=O)c1noc2c1CCc1cnc(Nc3ccc(C(=O)O)cc3OC)nc1-2.CCOC(=O)c1noc2c1CCc1cnc(Nc3ccc(C(=O)OC(C)(C)C)cc3OC)nc1-2
InChIInChI=1S/C24H26N4O6.C20H18N4O6/c1-6-32-22(30)19-15-9-7-14-12-25-23(27-18(14)20(15)34-28-19)26-16-10-8-13(11-17(16)31-5)21(29)33-24(2,3)4;1-3-29-19(27)16-12-6-4-11-9-21-20(23-15(11)17(12)30-24-16)22-13-7-5-10(18(25)26)8-14(13)28-2/h8,10-12H,6-7,9H2,1-5H3,(H,25,26,27);5,7-9H,3-4,6H2,1-2H3,(H,25,26)(H,21,22,23)
InChIKeyUTYIZOZIFLRIPD-UHFFFAOYSA-N
XLogP6.97
TPSA262.34 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.88
LogP ≤ 56.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
The IUPAC name of 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate (CID 161192823) is 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate.
What is the SMILES notation for 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
The canonical SMILES for 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate is CCOC(=O)c1noc2c1CCc1cnc(Nc3ccc(C(=O)O)cc3OC)nc1-2.CCOC(=O)c1noc2c1CCc1cnc(Nc3ccc(C(=O)OC(C)(C)C)cc3OC)nc1-2.
What is the InChIKey of 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
The InChIKey is UTYIZOZIFLRIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6.C20H18N4O6/c1-6-32-22(30)19-15-9-7-14-12-25-23(27-18(14)20(15)34-28-19)26-16-10-8-13(11-17(16)31-5)21(29)33-24(2,3)4;1-3-29-19(27)16-12-6-4-11-9-21-20(23-15(11)17(12)30-24-16)22-13-7-5-10(18(25)26)8-14(13)28-2/h8,10-12H,6-7,9H2,1-5H3,(H,25,26,27);5,7-9H,3-4,6H2,1-2H3,(H,25,26)(H,21,22,23).
What are the key properties of 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate?
4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate has a molecular weight of 876.88 g/mol, XLogP of 6.97, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethoxycarbonyl-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazolin-8-yl)amino]-3-methoxybenzoic acid;ethyl 8-[2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylate is sourced from PubChem (CID 161192823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).