3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione

C28H24N2O4 — CID 71770881

IUPAC3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
SMILESCc1ccc(O)c(C2C3=C(NC(C)CN4C(=O)c5ccccc5C24O)c2ccccc2C3=O)c1
InChIInChI=1S/C28H24N2O4/c1-15-11-12-22(31)20(13-15)24-23-25(17-7-3-4-8-18(17)26(23)32)29-16(2)14-30-27(33)19-9-5-6-10-21(19)28(24,30)34/h3-13,16,24,29,31,34H,14H2,1-2H3
InChIKeyKYYDMMZNZKGYRE-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.68
Rot. Bonds1

About 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione

3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione (PubChem CID 71770881) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
PubChem CID71770881
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
SMILESCc1ccc(O)c(C2C3=C(NC(C)CN4C(=O)c5ccccc5C24O)c2ccccc2C3=O)c1
InChIInChI=1S/C28H24N2O4/c1-15-11-12-22(31)20(13-15)24-23-25(17-7-3-4-8-18(17)26(23)32)29-16(2)14-30-27(33)19-9-5-6-10-21(19)28(24,30)34/h3-13,16,24,29,31,34H,14H2,1-2H3
InChIKeyKYYDMMZNZKGYRE-UHFFFAOYSA-N
XLogP3.68
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione with MolForge

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Related Compounds

3-hydroxy-2-(2-hydroxy-5-methoxyphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 71770882
(2S,7S,18R,19S)-19-hydroxy-18-(2-hydroxy-5-methylphenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71771003
(2S,3R)-2-(5-chloro-2-hydroxy-4-methylphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114608
19-hydroxy-18-(2-hydroxy-5-iodophenyl)-1,8-diazahexacyclo[17.7.0.02,7.09,17.010,15.020,25]hexacosa-9(17),10,12,14,20,22,24-heptaene-16,26-dione
CID 71769119
(2R,3S)-2-(3,5-dichloro-2-hydroxyphenyl)-3-hydroxy-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione
CID 102114609
(2S)-2-(2-hydroxy-5-methylphenyl)-2,3-dihydro-1H-quinazolin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
The IUPAC name of 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione (CID 71770881) is 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
The canonical SMILES for 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione is Cc1ccc(O)c(C2C3=C(NC(C)CN4C(=O)c5ccccc5C24O)c2ccccc2C3=O)c1.
What is the InChIKey of 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
The InChIKey is KYYDMMZNZKGYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-15-11-12-22(31)20(13-15)24-23-25(17-7-3-4-8-18(17)26(23)32)29-16(2)14-30-27(33)19-9-5-6-10-21(19)28(24,30)34/h3-13,16,24,29,31,34H,14H2,1-2H3.
What are the key properties of 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione?
3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione has a molecular weight of 452.51 g/mol, XLogP of 3.68, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxy-5-methylphenyl)-13-methyl-11,14-diazapentacyclo[13.7.0.03,11.04,9.016,21]docosa-1(15),4,6,8,16,18,20-heptaene-10,22-dione is sourced from PubChem (CID 71770881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).