(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde

C21H26N2O — CID 2246137

IUPAC(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde
SMILESO=CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
InChIInChI=1S/C21H26N2O/c24-14-22-11-12-23-19-10-9-16(15-5-2-1-3-6-15)13-18(19)17-7-4-8-20(22)21(17)23/h9-10,13-15,20H,1-8,11-12H2/t20-/m0/s1
InChIKeyUOJLQHNMRPTANJ-FQEVSTJZSA-N
MW322.45 g/mol
LogP4.54
Rot. Bonds2

About (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde

(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde (PubChem CID 2246137) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde.

Molecular Properties

Compound Name(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde
PubChem CID2246137
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde
SMILESO=CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31
InChIInChI=1S/C21H26N2O/c24-14-22-11-12-23-19-10-9-16(15-5-2-1-3-6-15)13-18(19)17-7-4-8-20(22)21(17)23/h9-10,13-15,20H,1-8,11-12H2/t20-/m0/s1
InChIKeyUOJLQHNMRPTANJ-FQEVSTJZSA-N
XLogP4.54
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[(12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 3763105
diethyl 2-[[(5R)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methylidene]propanedioate
CID 31113864
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
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
(2-chlorophenyl)-[(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl]methanone
CID 6567138
12-cyclohexyl-4-(4-methoxyphenyl)sulfonyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene
CID 3260496
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-(diethylamino)ethanone
CID 1008313
(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
14-cyclohexyl-6,10-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),11(16),12,14-tetraene
CID 3137842
(5S)-13-cyclohexyl-1-aza-4-azoniatetracyclo[8.6.1.05,17.011,16]heptadeca-10(17),11(16),12,14-tetraene
CID 6984827

Frequently Asked Questions

What is the IUPAC name of (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde?
The IUPAC name of (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) is (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde.
What is the SMILES notation for (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde?
The canonical SMILES for (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde is O=CN1CCn2c3c(c4cc(C5CCCCC5)ccc42)CCC[C@@H]31.
What is the InChIKey of (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde?
The InChIKey is UOJLQHNMRPTANJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N2O/c24-14-22-11-12-23-19-10-9-16(15-5-2-1-3-6-15)13-18(19)17-7-4-8-20(22)21(17)23/h9-10,13-15,20H,1-8,11-12H2/t20-/m0/s1.
What are the key properties of (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde?
(5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde has a molecular weight of 322.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-12-cyclohexyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraene-4-carbaldehyde is sourced from PubChem (CID 2246137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).