12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one

C22H23NO7 — CID 59053122

IUPAC12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one
SMILESCCCCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1=O)OCO3
InChIInChI=1S/C22H23NO7/c1-4-5-6-23-9-12-7-14(25-2)18-20(29-10-27-18)16(12)17-13(22(23)24)8-15(26-3)19-21(17)30-11-28-19/h7-8H,4-6,9-11H2,1-3H3
InChIKeyHPWLHEDILCRWDF-UHFFFAOYSA-N
MW413.43 g/mol
LogP3.58
Rot. Bonds5

About 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one

12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one (PubChem CID 59053122) has the molecular formula C22H23NO7 and a molecular weight of 413.43 g/mol. Its IUPAC name is 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one.

Molecular Properties

Compound Name12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one
PubChem CID59053122
Molecular FormulaC22H23NO7
Molecular Weight413.43 g/mol
Exact Mass413.15
IUPAC Name12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one
SMILESCCCCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1=O)OCO3
InChIInChI=1S/C22H23NO7/c1-4-5-6-23-9-12-7-14(25-2)18-20(29-10-27-18)16(12)17-13(22(23)24)8-15(26-3)19-21(17)30-11-28-19/h7-8H,4-6,9-11H2,1-3H3
InChIKeyHPWLHEDILCRWDF-UHFFFAOYSA-N
XLogP3.58
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one with MolForge

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Related Compounds

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CID 15118832
2-[3-[2-(1-benzothiophen-3-yl)ethyl-methylamino]propyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19897628
5-bromo-6-methoxy-2-[2-(4-methoxyphenyl)ethyl]-3H-isoindol-1-one
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CID 91505734
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2-(3-amino-3-methyl-8-thiophen-2-yloctyl)-5,6-dimethoxy-3H-isoindol-1-one
CID 57160410

Frequently Asked Questions

What is the IUPAC name of 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one?
The IUPAC name of 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one (CID 59053122) is 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one.
What is the SMILES notation for 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one?
The canonical SMILES for 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one is CCCCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1=O)OCO3.
What is the InChIKey of 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one?
The InChIKey is HPWLHEDILCRWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO7/c1-4-5-6-23-9-12-7-14(25-2)18-20(29-10-27-18)16(12)17-13(22(23)24)8-15(26-3)19-21(17)30-11-28-19/h7-8H,4-6,9-11H2,1-3H3.
What are the key properties of 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one?
12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one has a molecular weight of 413.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butyl-8,16-dimethoxy-4,6,18,20-tetraoxa-12-azapentacyclo[12.7.0.02,10.03,7.017,21]henicosa-1(21),2,7,9,14,16-hexaen-11-one is sourced from PubChem (CID 59053122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).