methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

C18H18N6O4 — CID 66503424

IUPACmethyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCOC(=O)Cc1nn(C)c2c1nnc1c(-c3ccc(OC)c(OC)c3)cnn12
InChIInChI=1S/C18H18N6O4/c1-23-18-16(12(22-23)8-15(25)28-4)20-21-17-11(9-19-24(17)18)10-5-6-13(26-2)14(7-10)27-3/h5-7,9H,8H2,1-4H3
InChIKeyZIPQEJAXEFVMAO-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.41
Rot. Bonds5

About methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate

methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (PubChem CID 66503424) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
PubChem CID66503424
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
SMILESCOC(=O)Cc1nn(C)c2c1nnc1c(-c3ccc(OC)c(OC)c3)cnn12
InChIInChI=1S/C18H18N6O4/c1-23-18-16(12(22-23)8-15(25)28-4)20-21-17-11(9-19-24(17)18)10-5-6-13(26-2)14(7-10)27-3/h5-7,9H,8H2,1-4H3
InChIKeyZIPQEJAXEFVMAO-UHFFFAOYSA-N
XLogP1.41
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate with MolForge

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Related Compounds

methyl 2-[10-(4-fluorophenyl)-3-phenyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66502993
methyl 2-[10-(4-chlorophenyl)-3-(3-fluorophenyl)-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate
CID 66503267
[3-(3,4-dimethoxyphenyl)-7-methylpyrazolo[1,5-a]pyrimidin-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 43865320
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(1-phenylethyl)acetamide
CID 50804369
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-methylphenyl)methyl]acetamide
CID 50804236
2-[4-(3-bromo-4-methoxyphenyl)-1-methylpyrazol-5-yl]acetic acid
CID 84606316
5-(4-chlorophenyl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,7,8,11,13-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496776
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-[(4-ethylphenyl)methyl]acetamide
CID 50804531
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 50804241
methyl 2-[4-(3,4-dimethoxyphenyl)-6,7-dimethoxyquinazolin-2-yl]acetate
CID 21224072
2-[3-(3,4-dimethoxyphenyl)-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 46358739
10-(3,4-dimethoxyphenyl)-3-heptyl-7-methyl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 2768309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The IUPAC name of methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate (CID 66503424) is methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate.
What is the SMILES notation for methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The canonical SMILES for methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is COC(=O)Cc1nn(C)c2c1nnc1c(-c3ccc(OC)c(OC)c3)cnn12.
What is the InChIKey of methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
The InChIKey is ZIPQEJAXEFVMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-23-18-16(12(22-23)8-15(25)28-4)20-21-17-11(9-19-24(17)18)10-5-6-13(26-2)14(7-10)27-3/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate?
methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate has a molecular weight of 382.38 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[10-(3,4-dimethoxyphenyl)-3-methyl-1,3,4,7,8,12-hexazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-5-yl]acetate is sourced from PubChem (CID 66503424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).