4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C23H27N5O2S — CID 1067694

IUPAC4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC
InChIInChI=1S/C23H27N5O2S/c1-22(2)11-14-18-20-25-17(10-13-7-8-15(29-5)16(9-13)30-6)26-28(20)12-24-21(18)31-19(14)23(3,4)27-22/h7-9,12,27H,10-11H2,1-6H3
InChIKeyLHAHCSJFZXBEGR-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.11
Rot. Bonds4

About 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 1067694) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID1067694
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCOc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC
InChIInChI=1S/C23H27N5O2S/c1-22(2)11-14-18-20-25-17(10-13-7-8-15(29-5)16(9-13)30-6)26-28(20)12-24-21(18)31-19(14)23(3,4)27-22/h7-9,12,27H,10-11H2,1-6H3
InChIKeyLHAHCSJFZXBEGR-UHFFFAOYSA-N
XLogP4.11
TPSA73.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 1067694) is 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is COc1ccc(Cc2nc3c4c5c(sc4ncn3n2)C(C)(C)NC(C)(C)C5)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is LHAHCSJFZXBEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-22(2)11-14-18-20-25-17(10-13-7-8-15(29-5)16(9-13)30-6)26-28(20)12-24-21(18)31-19(14)23(3,4)27-22/h7-9,12,27H,10-11H2,1-6H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 437.57 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl]-12,12,14,14-tetramethyl-10-thia-3,5,6,8,13-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 1067694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).