14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

C21H28N2 — CID 3137842

IUPAC14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESc1cc2c(cc1C1CCCCC1)c1c3n2CCCNC3CCC1
InChIInChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-9-19-21(17)23(20)13-5-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2
InChIKeyAIPXLPATXQGPKB-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.06
Rot. Bonds1

About 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene

14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (PubChem CID 3137842) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.

Molecular Properties

Compound Name14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
PubChem CID3137842
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
SMILESc1cc2c(cc1C1CCCCC1)c1c3n2CCCNC3CCC1
InChIInChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-9-19-21(17)23(20)13-5-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2
InChIKeyAIPXLPATXQGPKB-UHFFFAOYSA-N
XLogP5.06
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(5R)-12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 827442
(5R)-12-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 755461
(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene
CID 6984827
ethene;12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 142459024
(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde
CID 2246137
12-cyclohexyloxy-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene;methanesulfonic acid
CID 44656576
3-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]propanenitrile
CID 2058629
13-bromo-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 84643840
1-[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]-2-piperidin-1-ylethanone
CID 981141
2-(azepan-1-yl)-1-(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)ethanone
CID 2829169
(5R)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
CID 1112377
(5S)-12-cyclohexyl-N-phenyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbothioamide
CID 1112376

Frequently Asked Questions

What is the IUPAC name of 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The IUPAC name of 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene (CID 3137842) is 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene.
What is the SMILES notation for 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The canonical SMILES for 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is c1cc2c(cc1C1CCCCC1)c1c3n2CCCNC3CCC1.
What is the InChIKey of 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
The InChIKey is AIPXLPATXQGPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-2-6-15(7-3-1)16-10-11-20-18(14-16)17-8-4-9-19-21(17)23(20)13-5-12-22-19/h10-11,14-15,19,22H,1-9,12-13H2.
What are the key properties of 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene?
14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene has a molecular weight of 308.47 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene is sourced from PubChem (CID 3137842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).