2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline

C82H56N8O10 — CID 139146050

IUPAC2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline
SMILESO=C(O)c1cc(O)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(O)cc1C(=O)O)C3=O.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C28H14N2O10.6C9H7N/c31-11-1-7-19(17(9-11)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)20-8-2-12(32)10-18(20)28(39)40;6*1-2-6-9-8(4-1)5-3-7-10-9/h1-10,31-32H,(H,37,38)(H,39,40);6*1-7H
InChIKeyCWHWFVQQDNJHJO-UHFFFAOYSA-N
MW1313.40 g/mol
LogP16.66
Rot. Bonds4

About 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline

2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline (PubChem CID 139146050) has the molecular formula C82H56N8O10 and a molecular weight of 1313.40 g/mol. Its IUPAC name is 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline.

Molecular Properties

Compound Name2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline
PubChem CID139146050
Molecular FormulaC82H56N8O10
Molecular Weight1313.40 g/mol
Exact Mass1312.41
IUPAC Name2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline
SMILESO=C(O)c1cc(O)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(O)cc1C(=O)O)C3=O.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1
InChIInChI=1S/C28H14N2O10.6C9H7N/c31-11-1-7-19(17(9-11)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)20-8-2-12(32)10-18(20)28(39)40;6*1-2-6-9-8(4-1)5-3-7-10-9/h1-10,31-32H,(H,37,38)(H,39,40);6*1-7H
InChIKeyCWHWFVQQDNJHJO-UHFFFAOYSA-N
XLogP16.66
TPSA267.16 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.40
LogP ≤ 516.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline?
The IUPAC name of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline (CID 139146050) is 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline.
What is the SMILES notation for 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline?
The canonical SMILES for 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline is O=C(O)c1cc(O)ccc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccc(O)cc1C(=O)O)C3=O.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.
What is the InChIKey of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline?
The InChIKey is CWHWFVQQDNJHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14N2O10.6C9H7N/c31-11-1-7-19(17(9-11)27(37)38)29-23(33)13-3-5-15-22-16(6-4-14(21(13)22)24(29)34)26(36)30(25(15)35)20-8-2-12(32)10-18(20)28(39)40;6*1-2-6-9-8(4-1)5-3-7-10-9/h1-10,31-32H,(H,37,38)(H,39,40);6*1-7H.
What are the key properties of 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline?
2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline has a molecular weight of 1313.40 g/mol, XLogP of 16.66, 4 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(2-carboxy-4-hydroxyphenyl)-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]-5-hydroxybenzoic acid;quinoline is sourced from PubChem (CID 139146050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).