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

C27H21N3 — CID 164796176

IUPAC6-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
SMILESCc1c(N2CN(C)c3ccccc32)ccc2c1c1cccc3c4ccccc4n2c31
InChIInChI=1S/C27H21N3/c1-17-21(29-16-28(2)23-12-5-6-13-24(23)29)14-15-25-26(17)20-10-7-9-19-18-8-3-4-11-22(18)30(25)27(19)20/h3-15H,16H2,1-2H3
InChIKeyDCNCCNTZFJMFSM-UHFFFAOYSA-N
MW387.49 g/mol
LogP6.69
Rot. Bonds1

About 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

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 (PubChem CID 164796176) has the molecular formula C27H21N3 and a molecular weight of 387.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID164796176
Molecular FormulaC27H21N3
Molecular Weight387.49 g/mol
Exact Mass387.17
IUPAC Name6-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
SMILESCc1c(N2CN(C)c3ccccc32)ccc2c1c1cccc3c4ccccc4n2c31
InChIInChI=1S/C27H21N3/c1-17-21(29-16-28(2)23-12-5-6-13-24(23)29)14-15-25-26(17)20-10-7-9-19-18-8-3-4-11-22(18)30(25)27(19)20/h3-15H,16H2,1-2H3
InChIKeyDCNCCNTZFJMFSM-UHFFFAOYSA-N
XLogP6.69
TPSA10.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.49
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

7,24-diazadecacyclo[22.10.1.17,14.02,23.03,20.06,19.08,13.025,30.031,35.018,36]hexatriaconta-1(34),2(23),3(20),4,6(19),8,10,12,14(36),15,17,21,25,27,29,31(35),32-heptadecaene
CID 138506886
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
9-(3-phenyl-2H-benzimidazol-1-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 164796027
19,28-diazaundecacyclo[26.10.1.18,12.02,27.03,24.06,23.07,20.013,18.029,34.035,39.019,40]tetraconta-1(38),2(27),3(24),4,6(23),7(20),8,10,12(40),13,15,17,21,25,29,31,33,35(39),36-nonadecaene
CID 138507041
19-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
CID 12951299
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
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
17,24-diazadecacyclo[22.10.1.16,10.02,23.03,20.05,18.011,16.025,30.031,35.017,36]hexatriaconta-1(34),2(23),3,5(18),6,8,10(36),11,13,15,19,21,25,27,29,31(35),32-heptadecaene
CID 176726685
5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-6-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 166737595
16,38-dimethyl-5,16,27,38-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.010,15.028,40.031,39.032,37.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),10,12,14,19,21,23(46),25,28(40),29,31(39),32,34,36,41,43-henicosaene
CID 146497438

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(N2CN(C)c3ccccc32)ccc2c1c1cccc3c4ccccc4n2c31.
What is the InChIKey of 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?
The InChIKey is DCNCCNTZFJMFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3/c1-17-21(29-16-28(2)23-12-5-6-13-24(23)29)14-15-25-26(17)20-10-7-9-19-18-8-3-4-11-22(18)30(25)27(19)20/h3-15H,16H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 387.49 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164796176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).