11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene

C27H28N2O4 — CID 14964722

IUPAC11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
SMILESCOc1cc(CCc2ccc(C3=Cc4oc(C)cc4C4=NCCN34)cc2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O4/c1-17-13-21-23(33-17)16-22(29-12-11-28-27(21)29)20-9-7-18(8-10-20)5-6-19-14-24(30-2)26(32-4)25(15-19)31-3/h7-10,13-16H,5-6,11-12H2,1-4H3
InChIKeyQQVLNGXUFWKFIG-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.97
Rot. Bonds7

About 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene

11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene (PubChem CID 14964722) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene.

Molecular Properties

Compound Name11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
PubChem CID14964722
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene
SMILESCOc1cc(CCc2ccc(C3=Cc4oc(C)cc4C4=NCCN34)cc2)cc(OC)c1OC
InChIInChI=1S/C27H28N2O4/c1-17-13-21-23(33-17)16-22(29-12-11-28-27(21)29)20-9-7-18(8-10-20)5-6-19-14-24(30-2)26(32-4)25(15-19)31-3/h7-10,13-16H,5-6,11-12H2,1-4H3
InChIKeyQQVLNGXUFWKFIG-UHFFFAOYSA-N
XLogP4.97
TPSA56.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The IUPAC name of 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene (CID 14964722) is 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene.
What is the SMILES notation for 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The canonical SMILES for 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene is COc1cc(CCc2ccc(C3=Cc4oc(C)cc4C4=NCCN34)cc2)cc(OC)c1OC.
What is the InChIKey of 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
The InChIKey is QQVLNGXUFWKFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-13-21-23(33-17)16-22(29-12-11-28-27(21)29)20-9-7-18(8-10-20)5-6-19-14-24(30-2)26(32-4)25(15-19)31-3/h7-10,13-16H,5-6,11-12H2,1-4H3.
What are the key properties of 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene?
11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene has a molecular weight of 444.53 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-7-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]phenyl]-10-oxa-3,6-diazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene is sourced from PubChem (CID 14964722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).