5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride

C16H24Cl3N3O4 — CID 154915717

IUPAC5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride
SMILESC[C@@]1(NC(=O)c2c[nH]c(=O)c(Cl)c2)CCOC2(CCNCC2)[C@H]1O.Cl.Cl
InChIInChI=1S/C16H22ClN3O4.2ClH/c1-15(20-12(21)10-8-11(17)13(22)19-9-10)4-7-24-16(14(15)23)2-5-18-6-3-16;;/h8-9,14,18,23H,2-7H2,1H3,(H,19,22)(H,20,21);2*1H/t14-,15+;;/m0../s1
InChIKeyYKVHTIMVCBSBDF-FZMMWMHASA-N
MW428.74 g/mol
LogP1.26
Rot. Bonds2

About 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride

5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride (PubChem CID 154915717) has the molecular formula C16H24Cl3N3O4 and a molecular weight of 428.74 g/mol. Its IUPAC name is 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride
PubChem CID154915717
Molecular FormulaC16H24Cl3N3O4
Molecular Weight428.74 g/mol
Exact Mass427.08
IUPAC Name5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride
SMILESC[C@@]1(NC(=O)c2c[nH]c(=O)c(Cl)c2)CCOC2(CCNCC2)[C@H]1O.Cl.Cl
InChIInChI=1S/C16H22ClN3O4.2ClH/c1-15(20-12(21)10-8-11(17)13(22)19-9-10)4-7-24-16(14(15)23)2-5-18-6-3-16;;/h8-9,14,18,23H,2-7H2,1H3,(H,19,22)(H,20,21);2*1H/t14-,15+;;/m0../s1
InChIKeyYKVHTIMVCBSBDF-FZMMWMHASA-N
XLogP1.26
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.74
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide;dihydrochloride
CID 154918558
5-chloro-2-fluoro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 135113034
2-hydroxy-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3,5-di(propan-2-yl)benzamide;hydrochloride
CID 154915598
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-(2-phenylethoxy)benzamide;hydrochloride
CID 154915682
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(methanesulfonamido)propanamide;hydrochloride
CID 154915504
N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-(2-methylpyrazol-3-yl)propanamide
CID 135117034
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
5-chloro-6-oxo-1H-pyridine-3-carbohydrazide
CID 130843008
N-(4-acetylphenyl)-5-chloro-6-oxo-1H-pyridine-3-carboxamide
CID 110861200
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 137336615
3-chloro-4-hydroxy-N-(4-methylpiperidin-4-yl)benzamide
CID 114696153
5-chloro-N-[(1S,5S,6R,7S)-7-(methanesulfonamido)-2-oxabicyclo[3.2.0]heptan-6-yl]-6-oxo-1H-pyridine-3-carboxamide
CID 133265906

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride (CID 154915717) is 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride is C[C@@]1(NC(=O)c2c[nH]c(=O)c(Cl)c2)CCOC2(CCNCC2)[C@H]1O.Cl.Cl.
What is the InChIKey of 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride?
The InChIKey is YKVHTIMVCBSBDF-FZMMWMHASA-N. The full InChI is InChI=1S/C16H22ClN3O4.2ClH/c1-15(20-12(21)10-8-11(17)13(22)19-9-10)4-7-24-16(14(15)23)2-5-18-6-3-16;;/h8-9,14,18,23H,2-7H2,1H3,(H,19,22)(H,20,21);2*1H/t14-,15+;;/m0../s1.
What are the key properties of 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride?
5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride has a molecular weight of 428.74 g/mol, XLogP of 1.26, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(4R,5S)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-6-oxo-1H-pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 154915717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).