3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C22H17N3 — CID 164795836

IUPAC3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCN1C=CN(c2cccc3c4cccc5c6ccccc6n(c23)c54)C1
InChIInChI=1S/C22H17N3/c1-23-12-13-24(14-23)20-11-5-9-18-17-8-4-7-16-15-6-2-3-10-19(15)25(21(16)17)22(18)20/h2-13H,14H2,1H3
InChIKeyWPVBOEKYHOPAEP-UHFFFAOYSA-N
MW323.40 g/mol
LogP5.02
Rot. Bonds1

About 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 164795836) has the molecular formula C22H17N3 and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

Compound Name3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
PubChem CID164795836
Molecular FormulaC22H17N3
Molecular Weight323.40 g/mol
Exact Mass323.14
IUPAC Name3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
SMILESCN1C=CN(c2cccc3c4cccc5c6ccccc6n(c23)c54)C1
InChIInChI=1S/C22H17N3/c1-23-12-13-24(14-23)20-11-5-9-18-17-8-4-7-16-15-6-2-3-10-19(15)25(21(16)17)22(18)20/h2-13H,14H2,1H3
InChIKeyWPVBOEKYHOPAEP-UHFFFAOYSA-N
XLogP5.02
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene with MolForge

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Related Compounds

1-(3-methyl-2H-imidazol-1-yl)-9-phenylcarbazole
CID 59844789
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
5-chloro-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 130456935
6-methyl-5-(3-methyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 164796176
tris(3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene);methane
CID 163862004
3,18-dimethyl-1,5-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.024,31.025,30.016,32]dotriaconta-2(19),3,6,8,10,12(32),13,15,17,20,22,24(31),25,27,29-pentadecaene;methane
CID 163626425
5-methyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 59221908
11-[2-(2-carbazol-9-ylphenyl)phenyl]-1,11-diazanonacyclo[25.10.1.02,14.04,12.05,10.015,20.021,26.031,38.032,37]octatriaconta-2,4(12),5,7,9,13,15,17,19,21,23,25,27(38),28,30,32,34,36-octadecaene
CID 168811672
4-(3-methyl-2H-imidazol-1-yl)-9-phenylpyrido[3,4-b]indole
CID 140810245
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
4,20,32-triazaundecacyclo[18.16.1.14,11.121,25.02,19.03,16.05,10.026,31.033,37.015,39.032,38]nonatriaconta-1(37),2(19),3(16),5,7,9,11(39),12,14,17,21,23,25(38),26,28,30,33,35-octadecaene
CID 171595081
25-methyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21,23,25,27,29-pentadecaene
CID 168811096

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The IUPAC name of 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 164795836) is 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.
What is the SMILES notation for 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The canonical SMILES for 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is CN1C=CN(c2cccc3c4cccc5c6ccccc6n(c23)c54)C1.
What is the InChIKey of 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
The InChIKey is WPVBOEKYHOPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3/c1-23-12-13-24(14-23)20-11-5-9-18-17-8-4-7-16-15-6-2-3-10-19(15)25(21(16)17)22(18)20/h2-13H,14H2,1H3.
What are the key properties of 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?
3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 323.40 g/mol, XLogP of 5.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2H-imidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 164795836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).