4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile

C21H19N5O — CID 163210582

IUPAC4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2c(-c3cccc(O)c3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H19N5O/c22-11-13-4-6-15(7-5-13)26-19-17-8-9-23-20(17)24-12-18(19)25-21(26)14-2-1-3-16(27)10-14/h1-3,8-10,12-13,15,27H,4-7H2,(H,23,24)
InChIKeyRZDDBTYUESFSMH-UHFFFAOYSA-N
MW357.42 g/mol
LogP4.54
Rot. Bonds2

About 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile

4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile (PubChem CID 163210582) has the molecular formula C21H19N5O and a molecular weight of 357.42 g/mol. Its IUPAC name is 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
PubChem CID163210582
Molecular FormulaC21H19N5O
Molecular Weight357.42 g/mol
Exact Mass357.16
IUPAC Name4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile
SMILESN#CC1CCC(n2c(-c3cccc(O)c3)nc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C21H19N5O/c22-11-13-4-6-15(7-5-13)26-19-17-8-9-23-20(17)24-12-18(19)25-21(26)14-2-1-3-16(27)10-14/h1-3,8-10,12-13,15,27H,4-7H2,(H,23,24)
InChIKeyRZDDBTYUESFSMH-UHFFFAOYSA-N
XLogP4.54
TPSA90.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.42
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

3-[4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrazol-1-yl]propanenitrile
CID 163210628
2-[4-[4-(2H-tetrazol-5-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 137297629
2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447
2-[4-[4-[4-(4-formylbenzoyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146193363
1-[4-[4-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]pyrrolidine-3-carbonitrile
CID 67347555
2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
4-methyl-3-(oxan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395290
4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxylic acid
CID 58394983
2-[4-[4-[4-(trimethyl-λ4-sulfanyl)cyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 146212959
2-[4-[4-(4-hydroxypiperidine-1-carbonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135143024
3-[4-[4-(hydroxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58394551
[4-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]carbamic acid
CID 123475758

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile (CID 163210582) is 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile is N#CC1CCC(n2c(-c3cccc(O)c3)nc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
The InChIKey is RZDDBTYUESFSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O/c22-11-13-4-6-15(7-5-13)26-19-17-8-9-23-20(17)24-12-18(19)25-21(26)14-2-1-3-16(27)10-14/h1-3,8-10,12-13,15,27H,4-7H2,(H,23,24).
What are the key properties of 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile?
4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile has a molecular weight of 357.42 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-hydroxyphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 163210582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).