4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid

C30H31N5O5S — CID 162740428

IUPAC4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid
SMILESCN1C(=O)N(c2ccc(C(=O)O)cc2)Cc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21
InChIInChI=1S/C30H31N5O5S/c1-33-27-16-31-28-24(25(27)18-35(30(33)38)22-9-7-21(8-10-22)29(36)37)15-26(32-28)20-5-3-19(4-6-20)17-34-13-11-23(12-14-34)41(2,39)40/h3-10,15-16,23H,11-14,17-18H2,1-2H3,(H,31,32)(H,36,37)
InChIKeyNNLYRJAWAIDKSB-UHFFFAOYSA-N
MW573.68 g/mol
LogP4.51
Rot. Bonds6

About 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid

4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid (PubChem CID 162740428) has the molecular formula C30H31N5O5S and a molecular weight of 573.68 g/mol. Its IUPAC name is 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid.

Molecular Properties

Compound Name4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid
PubChem CID162740428
Molecular FormulaC30H31N5O5S
Molecular Weight573.68 g/mol
Exact Mass573.20
IUPAC Name4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid
SMILESCN1C(=O)N(c2ccc(C(=O)O)cc2)Cc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21
InChIInChI=1S/C30H31N5O5S/c1-33-27-16-31-28-24(25(27)18-35(30(33)38)22-9-7-21(8-10-22)29(36)37)15-26(32-28)20-5-3-19(4-6-20)17-34-13-11-23(12-14-34)41(2,39)40/h3-10,15-16,23H,11-14,17-18H2,1-2H3,(H,31,32)(H,36,37)
InChIKeyNNLYRJAWAIDKSB-UHFFFAOYSA-N
XLogP4.51
TPSA126.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.68
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid?
The IUPAC name of 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid (CID 162740428) is 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid.
What is the SMILES notation for 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid?
The canonical SMILES for 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid is CN1C(=O)N(c2ccc(C(=O)O)cc2)Cc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)cc21.
What is the InChIKey of 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid?
The InChIKey is NNLYRJAWAIDKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O5S/c1-33-27-16-31-28-24(25(27)18-35(30(33)38)22-9-7-21(8-10-22)29(36)37)15-26(32-28)20-5-3-19(4-6-20)17-34-13-11-23(12-14-34)41(2,39)40/h3-10,15-16,23H,11-14,17-18H2,1-2H3,(H,31,32)(H,36,37).
What are the key properties of 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid?
4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid has a molecular weight of 573.68 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-methyl-4-[4-[(4-methylsulfonylpiperidin-1-yl)methyl]phenyl]-11-oxo-5,7,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-yl]benzoic acid is sourced from PubChem (CID 162740428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).