methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate

C15H19N5O4 — CID 178105164

IUPACmethyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1nc2c3c(nn(C4CCCCO4)c3n1)OCCN2C
InChIInChI=1S/C15H19N5O4/c1-19-6-8-24-14-10-12(19)16-11(15(21)22-2)17-13(10)20(18-14)9-5-3-4-7-23-9/h9H,3-8H2,1-2H3
InChIKeyFFJBIJCRBQCNAC-UHFFFAOYSA-N
MW333.35 g/mol
LogP1.14
Rot. Bonds2

About methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate

methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate (PubChem CID 178105164) has the molecular formula C15H19N5O4 and a molecular weight of 333.35 g/mol. Its IUPAC name is methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate.

Molecular Properties

Compound Namemethyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
PubChem CID178105164
Molecular FormulaC15H19N5O4
Molecular Weight333.35 g/mol
Exact Mass333.14
IUPAC Namemethyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
SMILESCOC(=O)c1nc2c3c(nn(C4CCCCO4)c3n1)OCCN2C
InChIInChI=1S/C15H19N5O4/c1-19-6-8-24-14-10-12(19)16-11(15(21)22-2)17-13(10)20(18-14)9-5-3-4-7-23-9/h9H,3-8H2,1-2H3
InChIKeyFFJBIJCRBQCNAC-UHFFFAOYSA-N
XLogP1.14
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carboxylate
CID 176593821
CID 178104928
CID 178104928
Ethane;3,6,10-trimethyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105945
Methyl 3-iodophosphanyl-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
CID 178106040
3,10-Dimethyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 178106336
3-Methyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 178106671
6-Chloro-9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178106919
ethane;(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene
CID 178107013
methyl (10R)-3-iodophosphanyl-9,10-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate
CID 178107312
12,15-Dimethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene
CID 178104929
3,6,10-Trimethyl-9-(5-methyloxolan-3-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105946
(7S)-15-methyl-12-propyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraene
CID 178107014

Frequently Asked Questions

What is the IUPAC name of methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The IUPAC name of methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate (CID 178105164) is methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate.
What is the SMILES notation for methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The canonical SMILES for methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate is COC(=O)c1nc2c3c(nn(C4CCCCO4)c3n1)OCCN2C.
What is the InChIKey of methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
The InChIKey is FFJBIJCRBQCNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O4/c1-19-6-8-24-14-10-12(19)16-11(15(21)22-2)17-13(10)20(18-14)9-5-3-4-7-23-9/h9H,3-8H2,1-2H3.
What are the key properties of methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate?
methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate has a molecular weight of 333.35 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-methyl-3-(oxan-2-yl)-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene-6-carboxylate is sourced from PubChem (CID 178105164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).