N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide

C21H31N3O3 — CID 137336615

IUPACN-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
SMILESCC(C)=CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccncc1)[C@@H]2O
InChIInChI=1S/C21H31N3O3/c1-16(2)6-12-24-13-7-21(8-14-24)19(26)20(3,9-15-27-21)23-18(25)17-4-10-22-11-5-17/h4-6,10-11,19,26H,7-9,12-15H2,1-3H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyHOWVJPCFMBLJLL-VQTJNVASSA-N
MW373.50 g/mol
LogP2.15
Rot. Bonds4

About N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide

N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide (PubChem CID 137336615) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
PubChem CID137336615
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC NameN-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
SMILESCC(C)=CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccncc1)[C@@H]2O
InChIInChI=1S/C21H31N3O3/c1-16(2)6-12-24-13-7-21(8-14-24)19(26)20(3,9-15-27-21)23-18(25)17-4-10-22-11-5-17/h4-6,10-11,19,26H,7-9,12-15H2,1-3H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyHOWVJPCFMBLJLL-VQTJNVASSA-N
XLogP2.15
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide
CID 166618987
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-3-carboxamide
CID 169420453
formic acid;N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-morpholin-4-ylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 154919234
formic acid;N-[(4S,5R)-5-hydroxy-4-methyl-9-[2-(1,2,4-triazol-4-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 171708873
N-[(4S,5R)-5-hydroxy-4-methyl-9-[(1-methylpyrazol-4-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 169415115
N-[(4R,5S)-5-hydroxy-4-methyl-9-(1,3-thiazol-4-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazine-2-carboxamide
CID 137345173
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1H-pyrrole-3-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]benzamide
CID 165426728
1-ethyl-N-[(4S,5R)-5-hydroxy-9-(1H-imidazol-5-ylmethyl)-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyrazole-4-carboxamide
CID 169421077
N-[(4R,5S)-5-hydroxy-4-methyl-9-[3-(methylamino)-3-oxopropyl]-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-methoxybenzamide
CID 137344989
N-[(4R,5S)-5-hydroxy-4-methyl-9-(2-propan-2-ylsulfanylethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-2-carboxamide
CID 137336214
N-[(4S,5R)-5-hydroxy-4-methyl-9-(1,3-thiazol-5-ylmethyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]-1H-pyrrole-2-carboxamide
CID 169421567
N-[(4S,5R)-9-(3-fluoro-4-pyridinyl)-5-hydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-2-methyl-1,3-oxazole-4-carboxamide
CID 169418603

Frequently Asked Questions

What is the IUPAC name of N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
The IUPAC name of 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) is N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide is CC(C)=CCN1CCC2(CC1)OCC[C@@](C)(NC(=O)c1ccncc1)[C@@H]2O.
What is the InChIKey of N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
The InChIKey is HOWVJPCFMBLJLL-VQTJNVASSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16(2)6-12-24-13-7-21(8-14-24)19(26)20(3,9-15-27-21)23-18(25)17-4-10-22-11-5-17/h4-6,10-11,19,26H,7-9,12-15H2,1-3H3,(H,23,25)/t19-,20+/m0/s1.
What are the key properties of N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide?
N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide has a molecular weight of 373.50 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,5S)-5-hydroxy-4-methyl-9-(3-methylbut-2-enyl)-1-oxa-9-azaspiro[5.5]undecan-4-yl]pyridine-4-carboxamide is sourced from PubChem (CID 137336615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).