N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide

C25H38ClN3O2 — CID 10204118

IUPACN-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide
SMILESCC(C)(CO)CNCCCc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cn1
InChIInChI=1S/C25H38ClN3O2/c1-24(2,16-30)14-27-5-3-4-20-9-21(22(26)13-28-20)23(31)29-15-25-10-17-6-18(11-25)8-19(7-17)12-25/h9,13,17-19,27,30H,3-8,10-12,14-16H2,1-2H3,(H,29,31)
InChIKeyOAIXBIYKCGTYOA-UHFFFAOYSA-N
MW448.05 g/mol
LogP4.22
Rot. Bonds10

About N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide

N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide (PubChem CID 10204118) has the molecular formula C25H38ClN3O2 and a molecular weight of 448.05 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide
PubChem CID10204118
Molecular FormulaC25H38ClN3O2
Molecular Weight448.05 g/mol
Exact Mass447.27
IUPAC NameN-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide
SMILESCC(C)(CO)CNCCCc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cn1
InChIInChI=1S/C25H38ClN3O2/c1-24(2,16-30)14-27-5-3-4-20-9-21(22(26)13-28-20)23(31)29-15-25-10-17-6-18(11-25)8-19(7-17)12-25/h9,13,17-19,27,30H,3-8,10-12,14-16H2,1-2H3,(H,29,31)
InChIKeyOAIXBIYKCGTYOA-UHFFFAOYSA-N
XLogP4.22
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.05
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide (CID 10204118) is N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide is CC(C)(CO)CNCCCc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cn1.
What is the InChIKey of N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide?
The InChIKey is OAIXBIYKCGTYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38ClN3O2/c1-24(2,16-30)14-27-5-3-4-20-9-21(22(26)13-28-20)23(31)29-15-25-10-17-6-18(11-25)8-19(7-17)12-25/h9,13,17-19,27,30H,3-8,10-12,14-16H2,1-2H3,(H,29,31).
What are the key properties of N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide?
N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide has a molecular weight of 448.05 g/mol, XLogP of 4.22, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-chloro-2-[3-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 10204118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).