2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile

C21H20N2 — CID 163522656

IUPAC2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile
SMILESCC12NC(C)(c3ccccc31)C1CC1(CC#N)c1ccccc12
InChIInChI=1S/C21H20N2/c1-19-14-7-3-4-8-15(14)20(2,23-19)18-13-21(18,11-12-22)17-10-6-5-9-16(17)19/h3-10,18,23H,11,13H2,1-2H3
InChIKeyDMEABIWBNLMNQW-UHFFFAOYSA-N
MW300.41 g/mol
LogP3.95
Rot. Bonds1

About 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile

2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile (PubChem CID 163522656) has the molecular formula C21H20N2 and a molecular weight of 300.41 g/mol. Its IUPAC name is 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile
PubChem CID163522656
Molecular FormulaC21H20N2
Molecular Weight300.41 g/mol
Exact Mass300.16
IUPAC Name2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile
SMILESCC12NC(C)(c3ccccc31)C1CC1(CC#N)c1ccccc12
InChIInChI=1S/C21H20N2/c1-19-14-7-3-4-8-15(14)20(2,23-19)18-13-21(18,11-12-22)17-10-6-5-9-16(17)19/h3-10,18,23H,11,13H2,1-2H3
InChIKeyDMEABIWBNLMNQW-UHFFFAOYSA-N
XLogP3.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile with MolForge

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Related Compounds

2-[(1S,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13,15-pentaen-4-yl]acetonitrile
CID 155028479
(1R,4R)-4-[(4-methoxyphenyl)methyl]-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaene
CID 155028515
8-[(4-chlorophenyl)methyl]-1,12-dimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
CID 163563707
1,8,12-trimethyl-19-azapentacyclo[10.6.1.02,7.08,10.013,18]nonadeca-2,4,6,13,15,17-hexaene
CID 145418158
2-(1,1,3-trimethyl-2H-1-benzosilol-3-yl)acetonitrile
CID 102478898
2-[(2R,4R,11R)-1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,13-tetraen-4-yl]ethanol
CID 155028467
(1-methyl-16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaen-9-yl)methanol
CID 70383885
2-[9-(cyanomethyl)-10H-anthracen-9-yl]acetonitrile
CID 150648656
2-[1-(3-ethyl-2-methylphenyl)cyclopentyl]acetonitrile
CID 130430295
2-(3-hydroxy-2-oxo-1H-indol-3-yl)acetonitrile
CID 11658413
2-[(2S,4R,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 6589491
2-[(2R,4S,5S)-4-benzyl-1,2,5-trimethylpiperidin-4-yl]acetonitrile
CID 7071083

Frequently Asked Questions

What is the IUPAC name of 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile?
The IUPAC name of 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile (CID 163522656) is 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile.
What is the SMILES notation for 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile?
The canonical SMILES for 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile is CC12NC(C)(c3ccccc31)C1CC1(CC#N)c1ccccc12.
What is the InChIKey of 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile?
The InChIKey is DMEABIWBNLMNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2/c1-19-14-7-3-4-8-15(14)20(2,23-19)18-13-21(18,11-12-22)17-10-6-5-9-16(17)19/h3-10,18,23H,11,13H2,1-2H3.
What are the key properties of 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile?
2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile has a molecular weight of 300.41 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,11-dimethyl-18-azapentacyclo[9.6.1.02,4.05,10.012,17]octadeca-5,7,9,12,14,16-hexaen-4-yl)acetonitrile is sourced from PubChem (CID 163522656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).