3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid

C30H18N2O8 — CID 4079543

IUPAC3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cc(C(=O)O)ccc1C)C3=O
InChIInChI=1S/C30H18N2O8/c1-13-3-5-15(29(37)38)11-21(13)31-25(33)17-7-9-19-24-20(10-8-18(23(17)24)26(31)34)28(36)32(27(19)35)22-12-16(30(39)40)6-4-14(22)2/h3-12H,1-2H3,(H,37,38)(H,39,40)
InChIKeyGNGKUCVRBAGHAU-UHFFFAOYSA-N
MW534.48 g/mol
LogP4.45
Rot. Bonds4

About 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid

3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid (PubChem CID 4079543) has the molecular formula C30H18N2O8 and a molecular weight of 534.48 g/mol. Its IUPAC name is 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
PubChem CID4079543
Molecular FormulaC30H18N2O8
Molecular Weight534.48 g/mol
Exact Mass534.11
IUPAC Name3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cc(C(=O)O)ccc1C)C3=O
InChIInChI=1S/C30H18N2O8/c1-13-3-5-15(29(37)38)11-21(13)31-25(33)17-7-9-19-24-20(10-8-18(23(17)24)26(31)34)28(36)32(27(19)35)22-12-16(30(39)40)6-4-14(22)2/h3-12H,1-2H3,(H,37,38)(H,39,40)
InChIKeyGNGKUCVRBAGHAU-UHFFFAOYSA-N
XLogP4.45
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid?
The IUPAC name of 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid (CID 4079543) is 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid?
The canonical SMILES for 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1cc(C(=O)O)ccc1C)C3=O.
What is the InChIKey of 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid?
The InChIKey is GNGKUCVRBAGHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18N2O8/c1-13-3-5-15(29(37)38)11-21(13)31-25(33)17-7-9-19-24-20(10-8-18(23(17)24)26(31)34)28(36)32(27(19)35)22-12-16(30(39)40)6-4-14(22)2/h3-12H,1-2H3,(H,37,38)(H,39,40).
What are the key properties of 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid?
3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid has a molecular weight of 534.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[13-(5-carboxy-2-methylphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-4-methylbenzoic acid is sourced from PubChem (CID 4079543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).