13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

C28H20N2O6 — CID 132600532

IUPAC13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
SMILESCOc1ccc(C(=O)C2c3c(c4ccccc4[nH]c3=O)Oc3c2c(=O)[nH]c2ccccc32)cc1OC
InChIInChI=1S/C28H20N2O6/c1-34-19-12-11-14(13-20(19)35-2)24(31)21-22-25(15-7-3-5-9-17(15)29-27(22)32)36-26-16-8-4-6-10-18(16)30-28(33)23(21)26/h3-13,21H,1-2H3,(H,29,32)(H,30,33)
InChIKeyQPPURKZCXKXIRE-UHFFFAOYSA-N
MW480.48 g/mol
LogP4.51
Rot. Bonds4

About 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione

13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (PubChem CID 132600532) has the molecular formula C28H20N2O6 and a molecular weight of 480.48 g/mol. Its IUPAC name is 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.

Molecular Properties

Compound Name13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
PubChem CID132600532
Molecular FormulaC28H20N2O6
Molecular Weight480.48 g/mol
Exact Mass480.13
IUPAC Name13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
SMILESCOc1ccc(C(=O)C2c3c(c4ccccc4[nH]c3=O)Oc3c2c(=O)[nH]c2ccccc32)cc1OC
InChIInChI=1S/C28H20N2O6/c1-34-19-12-11-14(13-20(19)35-2)24(31)21-22-25(15-7-3-5-9-17(15)29-27(22)32)36-26-16-8-4-6-10-18(16)30-28(33)23(21)26/h3-13,21H,1-2H3,(H,29,32)(H,30,33)
InChIKeyQPPURKZCXKXIRE-UHFFFAOYSA-N
XLogP4.51
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8,9-dimethoxy-5H-phenanthridin-6-one
CID 12703535
(3,4-dimethoxyphenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 15104433
ethyl (4S)-2-amino-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6-dihydropyrano[3,2-c]quinoline-3-carboxylate
CID 40963682
(4S)-2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7555617
2,3-dimethoxy-9H-carbazole;terephthalic acid
CID 175513936
4-(3,4-dimethoxybenzoyl)oxetan-2-one
CID 117059900
(4S)-4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 51688966
(4R)-2-amino-4-(2-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinoline-3-carbonitrile
CID 7556269
3,4-dimethoxy-N-(1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl)benzamide
CID 84580618
3-(3,4-dimethoxybenzoyl)-1H-quinolin-4-one
CID 53337347
(4S)-4-(2-methylphenyl)-4,6-dihydro-3H-pyrano[3,2-c]quinoline-2,5-dione
CID 7426431
(4S)-4-(3,4-dimethoxybenzoyl)oxolane-2,3-dione
CID 98107543

Frequently Asked Questions

What is the IUPAC name of 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The IUPAC name of 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione (CID 132600532) is 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione.
What is the SMILES notation for 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The canonical SMILES for 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is COc1ccc(C(=O)C2c3c(c4ccccc4[nH]c3=O)Oc3c2c(=O)[nH]c2ccccc32)cc1OC.
What is the InChIKey of 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
The InChIKey is QPPURKZCXKXIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O6/c1-34-19-12-11-14(13-20(19)35-2)24(31)21-22-25(15-7-3-5-9-17(15)29-27(22)32)36-26-16-8-4-6-10-18(16)30-28(33)23(21)26/h3-13,21H,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione?
13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione has a molecular weight of 480.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3,4-dimethoxybenzoyl)-2-oxa-10,16-diazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione is sourced from PubChem (CID 132600532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).