2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile

C23H26N4O3 — CID 88913882

IUPAC2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile
SMILESCc1ccc2c(c1)OCCOc1ccccc1N(CC#N)CCOCCN2CC#N
InChIInChI=1S/C23H26N4O3/c1-19-6-7-21-23(18-19)30-17-16-29-22-5-3-2-4-20(22)26(10-8-24)12-14-28-15-13-27(21)11-9-25/h2-7,18H,10-17H2,1H3
InChIKeyXEMCTBQABGQBLE-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.14
Rot. Bonds2

About 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile

2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile (PubChem CID 88913882) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile.

Molecular Properties

Compound Name2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile
PubChem CID88913882
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile
SMILESCc1ccc2c(c1)OCCOc1ccccc1N(CC#N)CCOCCN2CC#N
InChIInChI=1S/C23H26N4O3/c1-19-6-7-21-23(18-19)30-17-16-29-22-5-3-2-4-20(22)26(10-8-24)12-14-28-15-13-27(21)11-9-25/h2-7,18H,10-17H2,1H3
InChIKeyXEMCTBQABGQBLE-UHFFFAOYSA-N
XLogP3.14
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile with MolForge

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Related Compounds

2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917
2-methoxy-1-[18-(2-methoxyacetyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]ethanone
CID 59630550
ethyl 2-[18-(cyanomethyl)-12-(isocyanomethyl)-22-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl]-1H-indole-6-carboxylate
CID 23400636
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 75511652
7-methyl-4-phenyl-2,3-dihydro-1,4-benzoxazine
CID 58184388
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-methylbenzonitrile
CID 107927465
7-methyl-4-(piperidin-4-ylmethyl)-2,3-dihydro-1,4-benzoxazine;hydrochloride
CID 119931834
2-(7-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82143048
2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene
CID 585932
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,5,8,11,14,21,24,27,30,33-decaoxatricyclo[32.4.0.015,20]octatriaconta-1(38),15,17,19,34,36-hexaene;2,5,8,15,18,21,24-heptaoxatricyclo[23.4.0.09,14]nonacosa-1(29),9,11,13,25,27-hexaene;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
CID 161330562

Frequently Asked Questions

What is the IUPAC name of 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile?
The IUPAC name of 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile (CID 88913882) is 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile.
What is the SMILES notation for 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile?
The canonical SMILES for 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile is Cc1ccc2c(c1)OCCOc1ccccc1N(CC#N)CCOCCN2CC#N.
What is the InChIKey of 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile?
The InChIKey is XEMCTBQABGQBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-19-6-7-21-23(18-19)30-17-16-29-22-5-3-2-4-20(22)26(10-8-24)12-14-28-15-13-27(21)11-9-25/h2-7,18H,10-17H2,1H3.
What are the key properties of 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile?
2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile has a molecular weight of 406.49 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-(cyanomethyl)-8-methyl-2,5,15-trioxa-12,18-diazatricyclo[17.4.0.06,11]tricosa-1(23),6(11),7,9,19,21-hexaen-12-yl]acetonitrile is sourced from PubChem (CID 88913882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).