4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid

C31H31N3O2S — CID 10324037

IUPAC4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)SCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2cccnc2)c1-3
InChIInChI=1S/C31H31N3O2S/c1-30(2)11-12-31(3,4)25-15-26-22(14-24(25)30)28-23(18-37-26)27(20-7-9-21(10-8-20)29(35)36)33-34(28)17-19-6-5-13-32-16-19/h5-10,13-16H,11-12,17-18H2,1-4H3,(H,35,36)
InChIKeyQBMZPJGIYRWGGN-UHFFFAOYSA-N
MW509.68 g/mol
LogP7.31
Rot. Bonds4

About 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid

4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid (PubChem CID 10324037) has the molecular formula C31H31N3O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid.

Molecular Properties

Compound Name4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
PubChem CID10324037
Molecular FormulaC31H31N3O2S
Molecular Weight509.68 g/mol
Exact Mass509.21
IUPAC Name4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)SCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2cccnc2)c1-3
InChIInChI=1S/C31H31N3O2S/c1-30(2)11-12-31(3,4)25-15-26-22(14-24(25)30)28-23(18-37-26)27(20-7-9-21(10-8-20)29(35)36)33-34(28)17-19-6-5-13-32-16-19/h5-10,13-16H,11-12,17-18H2,1-4H3,(H,35,36)
InChIKeyQBMZPJGIYRWGGN-UHFFFAOYSA-N
XLogP7.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
The IUPAC name of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid (CID 10324037) is 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid.
What is the SMILES notation for 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
The canonical SMILES for 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid is CC1(C)CCC(C)(C)c2cc3c(cc21)SCc1c(-c2ccc(C(=O)O)cc2)nn(Cc2cccnc2)c1-3.
What is the InChIKey of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
The InChIKey is QBMZPJGIYRWGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O2S/c1-30(2)11-12-31(3,4)25-15-26-22(14-24(25)30)28-23(18-37-26)27(20-7-9-21(10-8-20)29(35)36)33-34(28)17-19-6-5-13-32-16-19/h5-10,13-16H,11-12,17-18H2,1-4H3,(H,35,36).
What are the key properties of 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid?
4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid has a molecular weight of 509.68 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,7,7-tetramethyl-12-(pyridin-3-ylmethyl)-17-thia-12,13-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),9,11(15),13-pentaen-14-yl]benzoic acid is sourced from PubChem (CID 10324037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).