12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane

C22H35N5O — CID 170726422

IUPAC12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane
SMILESCC.CC.CC.Cc1cc2nc(C)nc3c2c(n1)OCC1CCC(C#N)CN31
InChIInChI=1S/C16H17N5O.3C2H6/c1-9-5-13-14-15(20-10(2)19-13)21-7-11(6-17)3-4-12(21)8-22-16(14)18-9;3*1-2/h5,11-12H,3-4,7-8H2,1-2H3;3*1-2H3
InChIKeyDDOFJTHAJNCFLS-UHFFFAOYSA-N
MW385.56 g/mol
LogP5.22
Rot. Bonds

About 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane

12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane (PubChem CID 170726422) has the molecular formula C22H35N5O and a molecular weight of 385.56 g/mol. Its IUPAC name is 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane.

Molecular Properties

Compound Name12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane
PubChem CID170726422
Molecular FormulaC22H35N5O
Molecular Weight385.56 g/mol
Exact Mass385.28
IUPAC Name12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane
SMILESCC.CC.CC.Cc1cc2nc(C)nc3c2c(n1)OCC1CCC(C#N)CN31
InChIInChI=1S/C16H17N5O.3C2H6/c1-9-5-13-14-15(20-10(2)19-13)21-7-11(6-17)3-4-12(21)8-22-16(14)18-9;3*1-2/h5,11-12H,3-4,7-8H2,1-2H3;3*1-2H3
InChIKeyDDOFJTHAJNCFLS-UHFFFAOYSA-N
XLogP5.22
TPSA74.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane with MolForge

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Related Compounds

3,7,12,13-tetramethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726457
13,17-dimethyl-6-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,8.015,19]nonadeca-1(18),11,13,15(19),16-pentaen-5-one;ethane
CID 172597517
ethane;(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726652
11,15-dimethyl-7-oxa-2,10,14,16-tetrazatetracyclo[7.7.1.02,5.013,17]heptadeca-1(16),9,11,13(17),14-pentaene;ethane
CID 172597557
(12S)-13-ethyl-3,7,12-trimethyl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene
CID 170726653
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane-6-carbonitrile
CID 170726501
13,17-dimethyl-9-oxa-2,12,16,18-tetrazatetracyclo[9.7.1.02,7.015,19]nonadeca-1(18),11,13,15(19),16-pentaene
CID 172597534
12,16-dimethyl-2,11,15,17-tetrazatetracyclo[8.7.1.02,8.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 172597725
(12S)-7,12-dimethyl-13-(oxetan-3-yl)-3-propan-2-yl-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaene;ethane
CID 170727015
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894
(4S,6S)-10-methyl-8-oxa-2,13-diazatricyclo[7.4.0.02,6]trideca-1(13),9,11-triene-4-carbonitrile
CID 146510522
4-(azepan-1-yl)-5-ethyl-2,7-dimethylpyrido[4,3-d]pyrimidine
CID 172597481

Frequently Asked Questions

What is the IUPAC name of 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane?
The IUPAC name of 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane (CID 170726422) is 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane.
What is the SMILES notation for 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane?
The canonical SMILES for 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane is CC.CC.CC.Cc1cc2nc(C)nc3c2c(n1)OCC1CCC(C#N)CN31.
What is the InChIKey of 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane?
The InChIKey is DDOFJTHAJNCFLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O.3C2H6/c1-9-5-13-14-15(20-10(2)19-13)21-7-11(6-17)3-4-12(21)8-22-16(14)18-9;3*1-2/h5,11-12H,3-4,7-8H2,1-2H3;3*1-2H3.
What are the key properties of 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane?
12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane has a molecular weight of 385.56 g/mol, XLogP of 5.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dimethyl-9-oxa-2,11,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene-4-carbonitrile;ethane is sourced from PubChem (CID 170726422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).