3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide

C24H26BrN3O3 — CID 163455963

IUPAC3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide
SMILESCCCC(CCO)NC(=O)c1ncccc1NC(=O)c1ccc(CBr)c2ccccc12
InChIInChI=1S/C24H26BrN3O3/c1-2-6-17(12-14-29)27-24(31)22-21(9-5-13-26-22)28-23(30)20-11-10-16(15-25)18-7-3-4-8-19(18)20/h3-5,7-11,13,17,29H,2,6,12,14-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyBKMKPFGXODUKNG-UHFFFAOYSA-N
MW484.39 g/mol
LogP4.66
Rot. Bonds9

About 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide

3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide (PubChem CID 163455963) has the molecular formula C24H26BrN3O3 and a molecular weight of 484.39 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide
PubChem CID163455963
Molecular FormulaC24H26BrN3O3
Molecular Weight484.39 g/mol
Exact Mass483.12
IUPAC Name3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide
SMILESCCCC(CCO)NC(=O)c1ncccc1NC(=O)c1ccc(CBr)c2ccccc12
InChIInChI=1S/C24H26BrN3O3/c1-2-6-17(12-14-29)27-24(31)22-21(9-5-13-26-22)28-23(30)20-11-10-16(15-25)18-7-3-4-8-19(18)20/h3-5,7-11,13,17,29H,2,6,12,14-15H2,1H3,(H,27,31)(H,28,30)
InChIKeyBKMKPFGXODUKNG-UHFFFAOYSA-N
XLogP4.66
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide?
The IUPAC name of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide (CID 163455963) is 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide.
What is the SMILES notation for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide?
The canonical SMILES for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide is CCCC(CCO)NC(=O)c1ncccc1NC(=O)c1ccc(CBr)c2ccccc12.
What is the InChIKey of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide?
The InChIKey is BKMKPFGXODUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O3/c1-2-6-17(12-14-29)27-24(31)22-21(9-5-13-26-22)28-23(30)20-11-10-16(15-25)18-7-3-4-8-19(18)20/h3-5,7-11,13,17,29H,2,6,12,14-15H2,1H3,(H,27,31)(H,28,30).
What are the key properties of 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide?
3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide has a molecular weight of 484.39 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)naphthalene-1-carbonyl]amino]-N-(1-hydroxyhexan-3-yl)pyridine-2-carboxamide is sourced from PubChem (CID 163455963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).