4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione

C22H17NO7 — CID 77461232

IUPAC4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
SMILESCOc1cc2c(cc3c(=O)[nH]c(=O)c-3cc3cc4c(cc32)OCO4)c(OC)c1OC
InChIInChI=1S/C22H17NO7/c1-26-18-8-12-11-7-17-16(29-9-30-17)5-10(11)4-14-15(22(25)23-21(14)24)6-13(12)19(27-2)20(18)28-3/h4-8H,9H2,1-3H3,(H,23,24,25)/b10-4-,12-11-,13-6+,14-4+,15-6+
InChIKeyYMGAJEWHDDPMSB-PRPJZXNHSA-N
MW407.38 g/mol
LogP2.90
Rot. Bonds3

About 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione

4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione (PubChem CID 77461232) has the molecular formula C22H17NO7 and a molecular weight of 407.38 g/mol. Its IUPAC name is 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione.

Molecular Properties

Compound Name4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
PubChem CID77461232
Molecular FormulaC22H17NO7
Molecular Weight407.38 g/mol
Exact Mass407.10
IUPAC Name4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
SMILESCOc1cc2c(cc3c(=O)[nH]c(=O)c-3cc3cc4c(cc32)OCO4)c(OC)c1OC
InChIInChI=1S/C22H17NO7/c1-26-18-8-12-11-7-17-16(29-9-30-17)5-10(11)4-14-15(22(25)23-21(14)24)6-13(12)19(27-2)20(18)28-3/h4-8H,9H2,1-3H3,(H,23,24,25)/b10-4-,12-11-,13-6+,14-4+,15-6+
InChIKeyYMGAJEWHDDPMSB-PRPJZXNHSA-N
XLogP2.90
TPSA96.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione with MolForge

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Related Compounds

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5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
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CID 11749917
N-[6-(2-hydroxy-3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxol-5-yl]-N-methylformamide
CID 163032476
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CID 849845
5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
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7-[6-(methoxymethoxymethyl)-1,3-benzodioxol-5-yl]-6H-[1,3]dioxolo[4,5-g]isoquinolin-5-one
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4-(1,3-benzodioxol-5-yl)-9-hydroxy-5,6,7-trimethoxy-3H-benzo[f][2]benzofuran-1-one
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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione?
The IUPAC name of 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione (CID 77461232) is 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione.
What is the SMILES notation for 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione?
The canonical SMILES for 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione is COc1cc2c(cc3c(=O)[nH]c(=O)c-3cc3cc4c(cc32)OCO4)c(OC)c1OC.
What is the InChIKey of 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione?
The InChIKey is YMGAJEWHDDPMSB-PRPJZXNHSA-N. The full InChI is InChI=1S/C22H17NO7/c1-26-18-8-12-11-7-17-16(29-9-30-17)5-10(11)4-14-15(22(25)23-21(14)24)6-13(12)19(27-2)20(18)28-3/h4-8H,9H2,1-3H3,(H,23,24,25)/b10-4-,12-11-,13-6+,14-4+,15-6+.
What are the key properties of 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione?
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione has a molecular weight of 407.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione is sourced from PubChem (CID 77461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).