methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate

C17H18N2O4 — CID 167025785

IUPACmethyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)C2=CCCN=C2c2ncccc21
InChIInChI=1S/C17H18N2O4/c1-22-13(20)9-17(10-14(21)23-2)11-5-3-7-18-15(11)16-12(17)6-4-8-19-16/h3,5-7H,4,8-10H2,1-2H3
InChIKeyQMKMQYUMWGHUEH-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.58
Rot. Bonds4

About methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate

methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate (PubChem CID 167025785) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate
PubChem CID167025785
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)C2=CCCN=C2c2ncccc21
InChIInChI=1S/C17H18N2O4/c1-22-13(20)9-17(10-14(21)23-2)11-5-3-7-18-15(11)16-12(17)6-4-8-19-16/h3,5-7H,4,8-10H2,1-2H3
InChIKeyQMKMQYUMWGHUEH-UHFFFAOYSA-N
XLogP1.58
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate with MolForge

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Related Compounds

phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]propanoate
CID 167025784
methyl 2-[8-[(8-ethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]acetate
CID 163617989
ethyl 2-[5-(2-ethoxy-2-oxoethyl)-7,8-dihydroindeno[1,2-b]pyridin-5-yl]acetate
CID 167026191
methyl 2-[(4R)-4-methyl-2,3-dihydrochromen-4-yl]acetate
CID 138979814
methyl 2-methyl-3-[5-(2-methylpropyl)indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705552
methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate
CID 167026199
methyl 2-[1-(pyridin-2-ylmethoxy)cyclobutyl]acetate
CID 103272848
methyl 5-fluoro-8-methylidene-6,7-dihydroquinoline-5-carboxylate
CID 142429419
methyl 2-[2,2-dimethyl-4-(methylamino)-3H-chromen-4-yl]acetate
CID 81142633
phenyl 3-[8-(3-oxo-3-phenoxypropyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]propanoate
CID 167025995
methyl 1-(pyridin-2-ylmethyl)cyclopropane-1-carboxylate
CID 116929876
ethyl 2-(5-chloroindeno[1,2-b]pyridin-5-yl)acetate
CID 14792995

Frequently Asked Questions

What is the IUPAC name of methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate?
The IUPAC name of methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate (CID 167025785) is methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate.
What is the SMILES notation for methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate?
The canonical SMILES for methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate is COC(=O)CC1(CC(=O)OC)C2=CCCN=C2c2ncccc21.
What is the InChIKey of methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate?
The InChIKey is QMKMQYUMWGHUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-22-13(20)9-17(10-14(21)23-2)11-5-3-7-18-15(11)16-12(17)6-4-8-19-16/h3,5-7H,4,8-10H2,1-2H3.
What are the key properties of methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate?
methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate has a molecular weight of 314.34 g/mol, XLogP of 1.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[8-(2-methoxy-2-oxoethyl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9-pentaen-8-yl]acetate is sourced from PubChem (CID 167025785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).