N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide

C21H30BrN3O3 — CID 58721818

IUPACN-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide
SMILESCNC[C@H](O)COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Br)cn1
InChIInChI=1S/C21H30BrN3O3/c1-23-9-16(26)11-28-19-5-17(18(22)10-24-19)20(27)25-12-21-6-13-2-14(7-21)4-15(3-13)8-21/h5,10,13-16,23,26H,2-4,6-9,11-12H2,1H3,(H,25,27)/t13?,14?,15?,16-,21?/m0/s1
InChIKeyXXKBRVBIJWCJPT-IIFATDLDSA-N
MW452.39 g/mol
LogP2.75
Rot. Bonds8

About N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide

N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide (PubChem CID 58721818) has the molecular formula C21H30BrN3O3 and a molecular weight of 452.39 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide
PubChem CID58721818
Molecular FormulaC21H30BrN3O3
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC NameN-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide
SMILESCNC[C@H](O)COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Br)cn1
InChIInChI=1S/C21H30BrN3O3/c1-23-9-16(26)11-28-19-5-17(18(22)10-24-19)20(27)25-12-21-6-13-2-14(7-21)4-15(3-13)8-21/h5,10,13-16,23,26H,2-4,6-9,11-12H2,1H3,(H,25,27)/t13?,14?,15?,16-,21?/m0/s1
InChIKeyXXKBRVBIJWCJPT-IIFATDLDSA-N
XLogP2.75
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-adamantylmethyl)-4-bromo-1H-pyrazole-5-carboxamide
CID 19511346
N-(1-adamantylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474036
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
2-[3-(1-adamantylmethylamino)-2-hydroxypropoxy]-N-(2-phenylethyl)benzamide
CID 72703342
5-bromo-2-chloro-N-(cyclopropylmethyl)pyridine-4-carboxamide
CID 130572235
N-(1-adamantylmethyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416339
methyl 4-[(2R)-3-(1-adamantylmethylamino)-2-hydroxypropoxy]-3-methoxybenzoate
CID 9450030
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382
N-(1-adamantylmethyl)-2-(2-aminoethylsulfanyl)pyridine-3-carboxamide
CID 20670020
N-(1-adamantylmethyl)-5-(dihydroxyamino)-2-methyl-3-nitrobenzamide
CID 91531838
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117
N-(1-adamantylmethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9047126

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide?
The IUPAC name of N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide (CID 58721818) is N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide.
What is the SMILES notation for N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide?
The canonical SMILES for N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide is CNC[C@H](O)COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Br)cn1.
What is the InChIKey of N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide?
The InChIKey is XXKBRVBIJWCJPT-IIFATDLDSA-N. The full InChI is InChI=1S/C21H30BrN3O3/c1-23-9-16(26)11-28-19-5-17(18(22)10-24-19)20(27)25-12-21-6-13-2-14(7-21)4-15(3-13)8-21/h5,10,13-16,23,26H,2-4,6-9,11-12H2,1H3,(H,25,27)/t13?,14?,15?,16-,21?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide?
N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide has a molecular weight of 452.39 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-5-bromo-2-[(2S)-2-hydroxy-3-(methylamino)propoxy]pyridine-4-carboxamide is sourced from PubChem (CID 58721818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).