7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

C23H22ClN5OS — CID 146533196

IUPAC7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCOc1ccc(CN2N=C(C3=CCC(Cl)C=C3)c3c(C)csc3-n3c(C)nnc32)cc1
InChIInChI=1S/C23H22ClN5OS/c1-14-13-31-22-20(14)21(17-6-8-18(24)9-7-17)27-28(23-26-25-15(2)29(22)23)12-16-4-10-19(30-3)11-5-16/h4-8,10-11,13,18H,9,12H2,1-3H3
InChIKeyGIAYRFDUCJRLTI-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.17
Rot. Bonds4

About 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene

7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (PubChem CID 146533196) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.

Molecular Properties

Compound Name7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
PubChem CID146533196
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
SMILESCOc1ccc(CN2N=C(C3=CCC(Cl)C=C3)c3c(C)csc3-n3c(C)nnc32)cc1
InChIInChI=1S/C23H22ClN5OS/c1-14-13-31-22-20(14)21(17-6-8-18(24)9-7-17)27-28(23-26-25-15(2)29(22)23)12-16-4-10-19(30-3)11-5-16/h4-8,10-11,13,18H,9,12H2,1-3H3
InChIKeyGIAYRFDUCJRLTI-UHFFFAOYSA-N
XLogP5.17
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The IUPAC name of 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene (CID 146533196) is 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene.
What is the SMILES notation for 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The canonical SMILES for 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is COc1ccc(CN2N=C(C3=CCC(Cl)C=C3)c3c(C)csc3-n3c(C)nnc32)cc1.
What is the InChIKey of 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
The InChIKey is GIAYRFDUCJRLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-14-13-31-22-20(14)21(17-6-8-18(24)9-7-17)27-28(23-26-25-15(2)29(22)23)12-16-4-10-19(30-3)11-5-16/h4-8,10-11,13,18H,9,12H2,1-3H3.
What are the key properties of 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene?
7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene has a molecular weight of 451.98 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorocyclohexa-1,5-dien-1-yl)-9-[(4-methoxyphenyl)methyl]-5,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene is sourced from PubChem (CID 146533196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).