6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

C30H22N2O10 — CID 118200383

IUPAC6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cc(CO)c(O)c(CO)c1)C(=O)N(c1cc(CO)c(O)c(CO)c1)C3=O
InChIInChI=1S/C30H22N2O10/c33-9-13-5-17(6-14(10-34)25(13)37)31-27(39)19-1-2-20-24-22(4-3-21(23(19)24)29(31)41)30(42)32(28(20)40)18-7-15(11-35)26(38)16(8-18)12-36/h1-8,33-38H,9-12H2
InChIKeyCVKSMNBERKOWSG-UHFFFAOYSA-N
MW570.51 g/mol
LogP1.82
Rot. Bonds6

About 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone

6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (PubChem CID 118200383) has the molecular formula C30H22N2O10 and a molecular weight of 570.51 g/mol. Its IUPAC name is 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
PubChem CID118200383
Molecular FormulaC30H22N2O10
Molecular Weight570.51 g/mol
Exact Mass570.13
IUPAC Name6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
SMILESO=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cc(CO)c(O)c(CO)c1)C(=O)N(c1cc(CO)c(O)c(CO)c1)C3=O
InChIInChI=1S/C30H22N2O10/c33-9-13-5-17(6-14(10-34)25(13)37)31-27(39)19-1-2-20-24-22(4-3-21(23(19)24)29(31)41)30(42)32(28(20)40)18-7-15(11-35)26(38)16(8-18)12-36/h1-8,33-38H,9-12H2
InChIKeyCVKSMNBERKOWSG-UHFFFAOYSA-N
XLogP1.82
TPSA196.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2-(4-Hydroxy-phenyl)-benzo[de]isoquinoline-1,3-dione
CID 745381
2,7-Bis-(3-hydroxy-phenyl)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone
CID 1102900
3,3'-(1,3,6,8-tetraoxobenzo[lmn][3,8]phenanthroline-2,7(1H,3H,6H,8H)-diyl)dibenzoic acid
CID 1097040
2,7-Bis(4-hydroxyphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
CID 1102901
2-(4-Hydroxyphenyl)-6-(1-piperidinyl)-1H-benzo[DE]isoquinoline-1,3(2H)-dione
CID 1361490
2,7-bis(4-methoxyphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
CID 1039670
2,7-bis(2-hydroxyphenyl)benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone
CID 1102899
5,5'-(1,3,6,8-Tetraoxo-1,3,6,8-tetrahydrobenzo[lmn][3,8]phenanthroline-2,7-diyl)diisophthalic acid
CID 2832556
6,13-Bis[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 102188607
5-[18-(3-Carboxy-4-hydroxyphenyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-2-hydroxybenzoic acid
CID 328309
2-(4-hydroxyphenyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
CID 811598
2-(4-Hydroxyphenyl)-6-morpholino-1H-benzo[DE]isoquinoline-1,3(2H)-dione
CID 4100911

Frequently Asked Questions

What is the IUPAC name of 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The IUPAC name of 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone (CID 118200383) is 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is O=C1c2ccc3c4c(ccc(c24)C(=O)N1c1cc(CO)c(O)c(CO)c1)C(=O)N(c1cc(CO)c(O)c(CO)c1)C3=O.
What is the InChIKey of 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
The InChIKey is CVKSMNBERKOWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O10/c33-9-13-5-17(6-14(10-34)25(13)37)31-27(39)19-1-2-20-24-22(4-3-21(23(19)24)29(31)41)30(42)32(28(20)40)18-7-15(11-35)26(38)16(8-18)12-36/h1-8,33-38H,9-12H2.
What are the key properties of 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone?
6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone has a molecular weight of 570.51 g/mol, XLogP of 1.82, 6 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 118200383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).