N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide

C52H55N6O5+ — CID 162182246

IUPACN-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)[n+](O)c3)cc(C(=O)N3CCCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C26H27N3O3.C26H27N3O2/c1-18-5-9-21(10-6-18)22-13-23(15-24(14-22)26(31)28-11-3-4-12-28)25(30)27-16-20-8-7-19(2)29(32)17-20;1-18-5-9-21(10-6-18)22-13-23(15-24(14-22)26(31)29-11-3-4-12-29)25(30)28-17-20-8-7-19(2)27-16-20/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3,(H-,27,30,32);5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,28,30)/p+1
InChIKeyCJPCXJBBSYMTGD-UHFFFAOYSA-O
MW844.05 g/mol
LogP8.19
Rot. Bonds10

About N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide

N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide (PubChem CID 162182246) has the molecular formula C52H55N6O5+ and a molecular weight of 844.05 g/mol. Its IUPAC name is N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide.

Molecular Properties

Compound NameN-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide
PubChem CID162182246
Molecular FormulaC52H55N6O5+
Molecular Weight844.05 g/mol
Exact Mass843.42
IUPAC NameN-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)[n+](O)c3)cc(C(=O)N3CCCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C26H27N3O3.C26H27N3O2/c1-18-5-9-21(10-6-18)22-13-23(15-24(14-22)26(31)28-11-3-4-12-28)25(30)27-16-20-8-7-19(2)29(32)17-20;1-18-5-9-21(10-6-18)22-13-23(15-24(14-22)26(31)29-11-3-4-12-29)25(30)28-17-20-8-7-19(2)27-16-20/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3,(H-,27,30,32);5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,28,30)/p+1
InChIKeyCJPCXJBBSYMTGD-UHFFFAOYSA-O
XLogP8.19
TPSA135.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.05
LogP ≤ 58.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(3-hydroxypyrrolidine-1-carbonyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 67053761
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58187998
3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188361
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45137948
N-[(2-methylpyrimidin-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 58188235
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
N-[(4-methylphenyl)methyl]-5-(piperidine-1-carbonyl)pyridine-3-carboxamide
CID 109102850
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959958
3-(4-hydroxyoxolan-3-yl)oxy-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143859768
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
CID 91550432

Frequently Asked Questions

What is the IUPAC name of N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide?
The IUPAC name of N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide (CID 162182246) is N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide.
What is the SMILES notation for N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide?
The canonical SMILES for N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)[n+](O)c3)cc(C(=O)N3CCCC3)c2)cc1.Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide?
The InChIKey is CJPCXJBBSYMTGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27N3O3.C26H27N3O2/c1-18-5-9-21(10-6-18)22-13-23(15-24(14-22)26(31)28-11-3-4-12-28)25(30)27-16-20-8-7-19(2)29(32)17-20;1-18-5-9-21(10-6-18)22-13-23(15-24(14-22)26(31)29-11-3-4-12-29)25(30)28-17-20-8-7-19(2)27-16-20/h5-10,13-15,17H,3-4,11-12,16H2,1-2H3,(H-,27,30,32);5-10,13-16H,3-4,11-12,17H2,1-2H3,(H,28,30)/p+1.
What are the key properties of N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide?
N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide has a molecular weight of 844.05 g/mol, XLogP of 8.19, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide is sourced from PubChem (CID 162182246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).