8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene

C31H33N5 — CID 155183227

IUPAC8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cc4c(cc3n(C(c3ccccc3)C3CCCCC3)c2c1)CCC4
InChIInChI=1S/C31H33N5/c1-20-30(35(2)34-33-20)25-18-28-29(32-19-25)26-16-23-14-9-15-24(23)17-27(26)36(28)31(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3,5-6,10-11,16-19,22,31H,4,7-9,12-15H2,1-2H3
InChIKeyVIEFJJXLZITGKF-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.95
Rot. Bonds4

About 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene

8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene (PubChem CID 155183227) has the molecular formula C31H33N5 and a molecular weight of 475.64 g/mol. Its IUPAC name is 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene.

Molecular Properties

Compound Name8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene
PubChem CID155183227
Molecular FormulaC31H33N5
Molecular Weight475.64 g/mol
Exact Mass475.27
IUPAC Name8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene
SMILESCc1nnn(C)c1-c1cnc2c3cc4c(cc3n(C(c3ccccc3)C3CCCCC3)c2c1)CCC4
InChIInChI=1S/C31H33N5/c1-20-30(35(2)34-33-20)25-18-28-29(32-19-25)26-16-23-14-9-15-24(23)17-27(26)36(28)31(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3,5-6,10-11,16-19,22,31H,4,7-9,12-15H2,1-2H3
InChIKeyVIEFJJXLZITGKF-UHFFFAOYSA-N
XLogP6.95
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene with MolForge

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Related Compounds

3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 121422542
2-[5-[(4,4-difluorocyclohexyl)-phenylmethyl]-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indol-7-yl]propan-2-ol
CID 118201198
3-(3,5-dimethyltriazol-4-yl)-7-[(S)-methylsulfinyl]-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole
CID 175221412
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]ethanone
CID 118196440
[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-imino-methyl-oxo-λ6-sulfane
CID 118196555
5-[(4,4-difluorocyclohexyl)-phenylmethyl]-7-(4,4-difluoropiperidin-1-yl)-3-(3,5-dimethyltriazol-4-yl)pyrido[3,2-b]indole
CID 122689899
1-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-2-methylpropan-2-ol
CID 118196434
3-(3,5-dimethyltriazol-4-yl)-6-methyl-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole;sulfur dioxide
CID 160731815
methyl 3-(3,5-dimethyltriazol-4-yl)-5-[oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indole-7-carboxylate
CID 118196306
1-[5-(3,5-dimethyltriazol-4-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-yl]ethanol
CID 122687065
4-[3-(3,5-dimethyltriazol-4-yl)-5-[(S)-oxan-4-yl(phenyl)methyl]pyrido[3,2-b]indol-7-yl]-1,4-thiazinane 1,1-dioxide
CID 122695943
5-(3,5-dimethyltriazol-4-yl)-11-(4-methylpiperazin-1-yl)-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 122694899

Frequently Asked Questions

What is the IUPAC name of 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene?
The IUPAC name of 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene (CID 155183227) is 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene.
What is the SMILES notation for 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene?
The canonical SMILES for 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene is Cc1nnn(C)c1-c1cnc2c3cc4c(cc3n(C(c3ccccc3)C3CCCCC3)c2c1)CCC4.
What is the InChIKey of 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene?
The InChIKey is VIEFJJXLZITGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5/c1-20-30(35(2)34-33-20)25-18-28-29(32-19-25)26-16-23-14-9-15-24(23)17-27(26)36(28)31(21-10-5-3-6-11-21)22-12-7-4-8-13-22/h3,5-6,10-11,16-19,22,31H,4,7-9,12-15H2,1-2H3.
What are the key properties of 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene?
8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene has a molecular weight of 475.64 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[cyclohexyl(phenyl)methyl]-5-(3,5-dimethyltriazol-4-yl)-3,8-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,15-hexaene is sourced from PubChem (CID 155183227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).