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

C17H27N5O2 — CID 178105945

IUPACethane;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
SMILESCC.Cc1nc2c3c(nn(C)c3n1)OCC(C)N2C1COC(C)C1
InChIInChI=1S/C15H21N5O2.C2H6/c1-8-6-22-15-12-13(19(4)18-15)16-10(3)17-14(12)20(8)11-5-9(2)21-7-11;1-2/h8-9,11H,5-7H2,1-4H3;1-2H3
InChIKeyZXWXJLPIESZTFI-UHFFFAOYSA-N
MW333.44 g/mol
LogP2.46
Rot. Bonds1

About 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

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 (PubChem CID 178105945) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID178105945
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Nameethane;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
SMILESCC.Cc1nc2c3c(nn(C)c3n1)OCC(C)N2C1COC(C)C1
InChIInChI=1S/C15H21N5O2.C2H6/c1-8-6-22-15-12-13(19(4)18-15)16-10(3)17-14(12)20(8)11-5-9(2)21-7-11;1-2/h8-9,11H,5-7H2,1-4H3;1-2H3
InChIKeyZXWXJLPIESZTFI-UHFFFAOYSA-N
XLogP2.46
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

10-(Difluoromethyl)-3,6,9-trimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105259
6-chloro-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
CID 176593794
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine-6-carbonitrile
CID 176593916
(10R)-6,10-dimethyl-9-[(3R,5S)-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 178104795
10-(Difluoromethyl)-6,9-dimethyl-12-oxa-2,5,7,9-tetraza-3-azanidatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene;rhenium
CID 178104823
Ethane;9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine;oxolane
CID 178104908
CID 178104928
CID 178104928
CID 178105027
CID 178105027
ethane;(4S,7R)-4,8,12,15-tetramethyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-4-ol
CID 178105081
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
6,9-Dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105415
4-(Azepan-1-yl)-3-methoxy-1,6-dimethylpyrazolo[5,4-d]pyrimidine;ethane
CID 178105537

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.Cc1nc2c3c(nn(C)c3n1)OCC(C)N2C1COC(C)C1.
What is the InChIKey of 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?
The InChIKey is ZXWXJLPIESZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.C2H6/c1-8-6-22-15-12-13(19(4)18-15)16-10(3)17-14(12)20(8)11-5-9(2)21-7-11;1-2/h8-9,11H,5-7H2,1-4H3;1-2H3.
What are the key properties of 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?
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 has a molecular weight of 333.44 g/mol, XLogP of 2.46, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178105945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).