4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C20H21N5OS — CID 66504494

IUPAC4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1CCc1cccs1
InChIInChI=1S/C20H21N5OS/c26-19-16-13-21-20-22-18(14-5-2-1-3-6-14)23-25(20)17(16)9-11-24(19)10-8-15-7-4-12-27-15/h4,7,9,11-14H,1-3,5-6,8,10H2
InChIKeyNAUCHNGIUWBKEV-UHFFFAOYSA-N
MW379.49 g/mol
LogP3.79
Rot. Bonds4

About 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66504494) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66504494
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1CCc1cccs1
InChIInChI=1S/C20H21N5OS/c26-19-16-13-21-20-22-18(14-5-2-1-3-6-14)23-25(20)17(16)9-11-24(19)10-8-15-7-4-12-27-15/h4,7,9,11-14H,1-3,5-6,8,10H2
InChIKeyNAUCHNGIUWBKEV-UHFFFAOYSA-N
XLogP3.79
TPSA65.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66504494) is 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(C4CCCCC4)nn3c2ccn1CCc1cccs1.
What is the InChIKey of 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is NAUCHNGIUWBKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c26-19-16-13-21-20-22-18(14-5-2-1-3-6-14)23-25(20)17(16)9-11-24(19)10-8-15-7-4-12-27-15/h4,7,9,11-14H,1-3,5-6,8,10H2.
What are the key properties of 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 379.49 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-11-(2-thiophen-2-ylethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66504494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).