methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate

C25H26N6O7S — CID 90096102

IUPACmethanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate
SMILESCNC(=O)c1ccc[n+](COC(=O)N2C(=O)c3cccnc3N(C3CC3)c3nccc(C)c32)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C24H22N6O4.CH4O3S/c1-15-9-11-27-21-19(15)30(23(32)18-6-3-10-26-20(18)29(21)17-7-8-17)24(33)34-14-28-12-4-5-16(13-28)22(31)25-2;1-5(2,3)4/h3-6,9-13,17H,7-8,14H2,1-2H3;1H3,(H,2,3,4)
InChIKeySTYJWYQLVBKJLW-UHFFFAOYSA-N
MW554.59 g/mol
LogP1.65
Rot. Bonds4

About methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate

methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate (PubChem CID 90096102) has the molecular formula C25H26N6O7S and a molecular weight of 554.59 g/mol. Its IUPAC name is methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate.

Molecular Properties

Compound Namemethanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate
PubChem CID90096102
Molecular FormulaC25H26N6O7S
Molecular Weight554.59 g/mol
Exact Mass554.16
IUPAC Namemethanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate
SMILESCNC(=O)c1ccc[n+](COC(=O)N2C(=O)c3cccnc3N(C3CC3)c3nccc(C)c32)c1.CS(=O)(=O)[O-]
InChIInChI=1S/C24H22N6O4.CH4O3S/c1-15-9-11-27-21-19(15)30(23(32)18-6-3-10-26-20(18)29(21)17-7-8-17)24(33)34-14-28-12-4-5-16(13-28)22(31)25-2;1-5(2,3)4/h3-6,9-13,17H,7-8,14H2,1-2H3;1H3,(H,2,3,4)
InChIKeySTYJWYQLVBKJLW-UHFFFAOYSA-N
XLogP1.65
TPSA165.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.59
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate?
The IUPAC name of methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate (CID 90096102) is methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate.
What is the SMILES notation for methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate?
The canonical SMILES for methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate is CNC(=O)c1ccc[n+](COC(=O)N2C(=O)c3cccnc3N(C3CC3)c3nccc(C)c32)c1.CS(=O)(=O)[O-].
What is the InChIKey of methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate?
The InChIKey is STYJWYQLVBKJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4.CH4O3S/c1-15-9-11-27-21-19(15)30(23(32)18-6-3-10-26-20(18)29(21)17-7-8-17)24(33)34-14-28-12-4-5-16(13-28)22(31)25-2;1-5(2,3)4/h3-6,9-13,17H,7-8,14H2,1-2H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate?
methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate has a molecular weight of 554.59 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;[3-(methylcarbamoyl)pyridin-1-ium-1-yl]methyl 2-cyclopropyl-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-9-carboxylate is sourced from PubChem (CID 90096102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).