N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide

C23H20N6O2S — CID 11626445

IUPACN-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCn1cnc2cnc3sc(-c4cccc(C(C)(C)NC(=O)c5ccc[n+]([O-])c5)c4)nc3c21
InChIInChI=1S/C23H20N6O2S/c1-23(2,27-20(30)15-7-5-9-29(31)12-15)16-8-4-6-14(10-16)21-26-18-19-17(25-13-28(19)3)11-24-22(18)32-21/h4-13H,1-3H3,(H,27,30)
InChIKeyOKRLPCLPZVAVIF-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.54
Rot. Bonds4

About N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide

N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (PubChem CID 11626445) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
PubChem CID11626445
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC NameN-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide
SMILESCn1cnc2cnc3sc(-c4cccc(C(C)(C)NC(=O)c5ccc[n+]([O-])c5)c4)nc3c21
InChIInChI=1S/C23H20N6O2S/c1-23(2,27-20(30)15-7-5-9-29(31)12-15)16-8-4-6-14(10-16)21-26-18-19-17(25-13-28(19)3)11-24-22(18)32-21/h4-13H,1-3H3,(H,27,30)
InChIKeyOKRLPCLPZVAVIF-UHFFFAOYSA-N
XLogP3.54
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide (CID 11626445) is N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is Cn1cnc2cnc3sc(-c4cccc(C(C)(C)NC(=O)c5ccc[n+]([O-])c5)c4)nc3c21.
What is the InChIKey of N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
The InChIKey is OKRLPCLPZVAVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-23(2,27-20(30)15-7-5-9-29(31)12-15)16-8-4-6-14(10-16)21-26-18-19-17(25-13-28(19)3)11-24-22(18)32-21/h4-13H,1-3H3,(H,27,30).
What are the key properties of N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide?
N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide has a molecular weight of 444.52 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(12-methyl-5-thia-3,7,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,10-pentaen-4-yl)phenyl]propan-2-yl]-1-oxidopyridin-1-ium-3-carboxamide is sourced from PubChem (CID 11626445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).