12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C26H31N5O3S — CID 129131304

IUPAC12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCC1CC(OC2CCOCC2)CC1c1nnc2cnc3c(ccn3S(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H31N5O3S/c1-3-18-14-20(34-19-9-12-33-13-10-19)15-22(18)25-29-28-24-16-27-26-23(31(24)25)8-11-30(26)35(32)21-6-4-17(2)5-7-21/h4-8,11,16,18-20,22H,3,9-10,12-15H2,1-2H3
InChIKeyUWQLQLKPHYIZHU-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.43
Rot. Bonds6

About 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 129131304) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID129131304
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC Name12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCCC1CC(OC2CCOCC2)CC1c1nnc2cnc3c(ccn3S(=O)c3ccc(C)cc3)n12
InChIInChI=1S/C26H31N5O3S/c1-3-18-14-20(34-19-9-12-33-13-10-19)15-22(18)25-29-28-24-16-27-26-23(31(24)25)8-11-30(26)35(32)21-6-4-17(2)5-7-21/h4-8,11,16,18-20,22H,3,9-10,12-15H2,1-2H3
InChIKeyUWQLQLKPHYIZHU-UHFFFAOYSA-N
XLogP4.43
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 129131304) is 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CCC1CC(OC2CCOCC2)CC1c1nnc2cnc3c(ccn3S(=O)c3ccc(C)cc3)n12.
What is the InChIKey of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is UWQLQLKPHYIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-3-18-14-20(34-19-9-12-33-13-10-19)15-22(18)25-29-28-24-16-27-26-23(31(24)25)8-11-30(26)35(32)21-6-4-17(2)5-7-21/h4-8,11,16,18-20,22H,3,9-10,12-15H2,1-2H3.
What are the key properties of 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 493.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-ethyl-4-(oxan-4-yloxy)cyclopentyl]-5-(4-methylphenyl)sulfinyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 129131304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).