6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

C21H27N3O — CID 20513193

IUPAC6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCN1CC2c3c(c4ccccc4n3C1=O)CCN2CC1CCCCC1
InChIInChI=1S/C21H27N3O/c1-22-14-19-20-17(11-12-23(19)13-15-7-3-2-4-8-15)16-9-5-6-10-18(16)24(20)21(22)25/h5-6,9-10,15,19H,2-4,7-8,11-14H2,1H3
InChIKeyHTWPSIQNQRTNKW-UHFFFAOYSA-N
MW337.47 g/mol
LogP4.03
Rot. Bonds2

About 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one

6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (PubChem CID 20513193) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.

Molecular Properties

Compound Name6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
PubChem CID20513193
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one
SMILESCN1CC2c3c(c4ccccc4n3C1=O)CCN2CC1CCCCC1
InChIInChI=1S/C21H27N3O/c1-22-14-19-20-17(11-12-23(19)13-15-7-3-2-4-8-15)16-9-5-6-10-18(16)24(20)21(22)25/h5-6,9-10,15,19H,2-4,7-8,11-14H2,1H3
InChIKeyHTWPSIQNQRTNKW-UHFFFAOYSA-N
XLogP4.03
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The IUPAC name of 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one (CID 20513193) is 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one.
What is the SMILES notation for 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The canonical SMILES for 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is CN1CC2c3c(c4ccccc4n3C1=O)CCN2CC1CCCCC1.
What is the InChIKey of 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
The InChIKey is HTWPSIQNQRTNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-22-14-19-20-17(11-12-23(19)13-15-7-3-2-4-8-15)16-9-5-6-10-18(16)24(20)21(22)25/h5-6,9-10,15,19H,2-4,7-8,11-14H2,1H3.
What are the key properties of 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one?
6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one has a molecular weight of 337.47 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexylmethyl)-3-methyl-1,3,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10,12,14-tetraen-2-one is sourced from PubChem (CID 20513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).