6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid

C21H15N3O7 — CID 91638654

IUPAC6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(-c2c3c[nH][nH]c3nc3c2oc2c(O)c(=O)ccc23)c(C(=O)O)c1OC
InChIInChI=1S/C21H15N3O7/c1-29-12-6-4-8(14(21(27)28)18(12)30-2)13-10-7-22-24-20(10)23-15-9-3-5-11(25)16(26)17(9)31-19(13)15/h3-7,26H,1-2H3,(H,27,28)(H2,22,23,24)
InChIKeyYPHMOZHYOUQFBD-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.24
Rot. Bonds4

About 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid

6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid (PubChem CID 91638654) has the molecular formula C21H15N3O7 and a molecular weight of 421.37 g/mol. Its IUPAC name is 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid.

Molecular Properties

Compound Name6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid
PubChem CID91638654
Molecular FormulaC21H15N3O7
Molecular Weight421.37 g/mol
Exact Mass421.09
IUPAC Name6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid
SMILESCOc1ccc(-c2c3c[nH][nH]c3nc3c2oc2c(O)c(=O)ccc23)c(C(=O)O)c1OC
InChIInChI=1S/C21H15N3O7/c1-29-12-6-4-8(14(21(27)28)18(12)30-2)13-10-7-22-24-20(10)23-15-9-3-5-11(25)16(26)17(9)31-19(13)15/h3-7,26H,1-2H3,(H,27,28)(H2,22,23,24)
InChIKeyYPHMOZHYOUQFBD-UHFFFAOYSA-N
XLogP3.24
TPSA150.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid with MolForge

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Related Compounds

10-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91640188
6-hydroxy-10-(4-propan-2-yloxyphenyl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91637362
6-hydroxy-10-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91637909
10-(3-hydroxy-4-methoxyphenyl)-6-methyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 91640306
2-(2-carboxy-3,4-dimethoxyphenyl)-3,4,5,6-tetramethoxybenzoic acid
CID 22420303
10-(3,4-dihydroxy-5-methoxyphenyl)-6-methyl-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-5-one
CID 71826492
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
6-[(1S)-1-(3-hydroxy-6-methyl-4-oxopyran-2-yl)-3-methoxy-3-oxopropyl]-2,3-dimethoxybenzoic acid
CID 97423960
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
2,3-dimethoxy-6-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 135948045
2,6-dimethoxy-3-phenylbenzoic acid
CID 68897922
6-carbamoyl-2,3-dimethoxybenzoic acid
CID 90976735

Frequently Asked Questions

What is the IUPAC name of 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid?
The IUPAC name of 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid (CID 91638654) is 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid.
What is the SMILES notation for 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid?
The canonical SMILES for 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid is COc1ccc(-c2c3c[nH][nH]c3nc3c2oc2c(O)c(=O)ccc23)c(C(=O)O)c1OC.
What is the InChIKey of 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid?
The InChIKey is YPHMOZHYOUQFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O7/c1-29-12-6-4-8(14(21(27)28)18(12)30-2)13-10-7-22-24-20(10)23-15-9-3-5-11(25)16(26)17(9)31-19(13)15/h3-7,26H,1-2H3,(H,27,28)(H2,22,23,24).
What are the key properties of 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid?
6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid has a molecular weight of 421.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxy-5-oxo-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11,15-hexaen-10-yl)-2,3-dimethoxybenzoic acid is sourced from PubChem (CID 91638654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).