N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide

C20H22N4O4 — CID 53210163

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc1OC
InChIInChI=1S/C20H22N4O4/c1-12-16(17-18-21-8-9-24(18)11-23-20(17)28-12)19(25)22-7-6-13-4-5-14(26-2)15(10-13)27-3/h4-5,10-11H,6-9H2,1-3H3,(H,22,25)
InChIKeyVOISMUVHDRRYRG-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.31
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide (PubChem CID 53210163) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
PubChem CID53210163
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
SMILESCOc1ccc(CCNC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc1OC
InChIInChI=1S/C20H22N4O4/c1-12-16(17-18-21-8-9-24(18)11-23-20(17)28-12)19(25)22-7-6-13-4-5-14(26-2)15(10-13)27-3/h4-5,10-11H,6-9H2,1-3H3,(H,22,25)
InChIKeyVOISMUVHDRRYRG-UHFFFAOYSA-N
XLogP2.31
TPSA88.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide with MolForge

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Related Compounds

(4R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethyl-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 98318567
4-ethyl-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 143746678
11-methyl-N-[(4-methylsulfanylphenyl)methyl]-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210308
N-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide
CID 53210254
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydroimidazo[1,2-a]pyridine-6-carboxamide
CID 167836854
N-[2-(3,4-dimethoxyphenyl)ethyl]-3,6-dimethyl-4-oxofuro[2,3-d]pyrimidine-5-carboxamide
CID 32735662
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methyl-2-(4-methylphenyl)-1,3-oxazole-4-carboxamide
CID 122175387
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-methylfuro[3,2-b]pyridine-2-carboxamide
CID 16906942
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]acetamide
CID 9458091
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 30464265
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-pyrrolidin-1-ylbenzamide
CID 110295138

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide (CID 53210163) is N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide is COc1ccc(CCNC(=O)c2c(C)oc3c2C2=NCCN2C=N3)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
The InChIKey is VOISMUVHDRRYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-12-16(17-18-21-8-9-24(18)11-23-20(17)28-12)19(25)22-7-6-13-4-5-14(26-2)15(10-13)27-3/h4-5,10-11H,6-9H2,1-3H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide has a molecular weight of 382.42 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-11-methyl-10-oxa-3,6,8-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-12-carboxamide is sourced from PubChem (CID 53210163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).