2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile

C24H18N2O — CID 167210403

IUPAC2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile
SMILESCC(C)(C#N)Cc1cccc2nc3c(cc12)Oc1cccc2cccc-3c12
InChIInChI=1S/C24H18N2O/c1-24(2,14-25)13-16-8-4-10-19-18(16)12-21-23(26-19)17-9-3-6-15-7-5-11-20(27-21)22(15)17/h3-12H,13H2,1-2H3
InChIKeyLSKZCEVCNNBCBM-UHFFFAOYSA-N
MW350.42 g/mol
LogP6.25
Rot. Bonds2

About 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile

2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile (PubChem CID 167210403) has the molecular formula C24H18N2O and a molecular weight of 350.42 g/mol. Its IUPAC name is 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile
PubChem CID167210403
Molecular FormulaC24H18N2O
Molecular Weight350.42 g/mol
Exact Mass350.14
IUPAC Name2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile
SMILESCC(C)(C#N)Cc1cccc2nc3c(cc12)Oc1cccc2cccc-3c12
InChIInChI=1S/C24H18N2O/c1-24(2,14-25)13-16-8-4-10-19-18(16)12-21-23(26-19)17-9-3-6-15-7-5-11-20(27-21)22(15)17/h3-12H,13H2,1-2H3
InChIKeyLSKZCEVCNNBCBM-UHFFFAOYSA-N
XLogP6.25
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile with MolForge

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Related Compounds

6-methyl-12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 164749311
acenaphthyleno[1,2-b]quinoxaline-9,10-dicarbonitrile
CID 627610
3,7,19,23-tetrazanonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4,6(20),7,9,11,13(34),14,16,18,21,23,25,27,29(33),30-heptadecaene
CID 58122097
2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-4-phenylquinazoline
CID 164936942
4-(16,16-dimethyl-12-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-12-yl)-8-oxa-3,5-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 134602062
2,2-dimethyl-3-(3,19,20-trimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaen-6-yl)propanenitrile
CID 166054754
4-[4-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 164937180
4-(9,9-dimethylfluoren-3-yl)-6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-2-phenylpyrimidine
CID 164936996
2-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 164937010
5-spiro[benzo[a]fluorene-11,9'-fluorene]-3'-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015285
2-phenyl-3-spiro[fluoreno[2,3-b][1]benzofuran-7,9'-xanthene]-1-ylquinoline
CID 156560159
5-benzo[a]anthracen-8-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171044668

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile?
The IUPAC name of 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile (CID 167210403) is 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile is CC(C)(C#N)Cc1cccc2nc3c(cc12)Oc1cccc2cccc-3c12.
What is the InChIKey of 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile?
The InChIKey is LSKZCEVCNNBCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O/c1-24(2,14-25)13-16-8-4-10-19-18(16)12-21-23(26-19)17-9-3-6-15-7-5-11-20(27-21)22(15)17/h3-12H,13H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile?
2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile has a molecular weight of 350.42 g/mol, XLogP of 6.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(12-oxa-3-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-8-yl)propanenitrile is sourced from PubChem (CID 167210403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).