3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

C50H53BrN6O8 — CID 158402465

IUPAC3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c3ccccc23)c(C(=O)NCC2CCOCC2)n1.COc1ccc(NC(=O)c2ccc(CBr)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIInChI=1S/C25H26BrN3O4.C25H27N3O4/c1-32-22-9-8-21(23(29-22)25(31)27-15-16-10-12-33-13-11-16)28-24(30)20-7-6-17(14-26)18-4-2-3-5-19(18)20;1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(31-2)28-23(21)25(30)26-15-17-11-13-32-14-12-17/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30);3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyGYGRTIPNGCWGFL-UHFFFAOYSA-N
MW945.91 g/mol
LogP8.51
Rot. Bonds13

About 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide

3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (PubChem CID 158402465) has the molecular formula C50H53BrN6O8 and a molecular weight of 945.91 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
PubChem CID158402465
Molecular FormulaC50H53BrN6O8
Molecular Weight945.91 g/mol
Exact Mass944.31
IUPAC Name3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc(C)c3ccccc23)c(C(=O)NCC2CCOCC2)n1.COc1ccc(NC(=O)c2ccc(CBr)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIInChI=1S/C25H26BrN3O4.C25H27N3O4/c1-32-22-9-8-21(23(29-22)25(31)27-15-16-10-12-33-13-11-16)28-24(30)20-7-6-17(14-26)18-4-2-3-5-19(18)20;1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(31-2)28-23(21)25(30)26-15-17-11-13-32-14-12-17/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30);3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyGYGRTIPNGCWGFL-UHFFFAOYSA-N
XLogP8.51
TPSA179.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.91
LogP ≤ 58.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide 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 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The IUPAC name of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide (CID 158402465) is 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is COc1ccc(NC(=O)c2ccc(C)c3ccccc23)c(C(=O)NCC2CCOCC2)n1.COc1ccc(NC(=O)c2ccc(CBr)c3ccccc23)c(C(=O)NCC2CCOCC2)n1.
What is the InChIKey of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
The InChIKey is GYGRTIPNGCWGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN3O4.C25H27N3O4/c1-32-22-9-8-21(23(29-22)25(31)27-15-16-10-12-33-13-11-16)28-24(30)20-7-6-17(14-26)18-4-2-3-5-19(18)20;1-16-7-8-20(19-6-4-3-5-18(16)19)24(29)27-21-9-10-22(31-2)28-23(21)25(30)26-15-17-11-13-32-14-12-17/h2-9,16H,10-15H2,1H3,(H,27,31)(H,28,30);3-10,17H,11-15H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide?
3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide has a molecular weight of 945.91 g/mol, XLogP of 8.51, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-6-methoxy-N-(oxan-4-ylmethyl)pyridine-2-carboxamide;6-methoxy-3-[(4-methylnaphthalene-1-carbonyl)amino]-N-(oxan-4-ylmethyl)pyridine-2-carboxamide is sourced from PubChem (CID 158402465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).