N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide

C22H31N5O3 — CID 166329746

IUPACN-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide
SMILESCCCCn1ncc(NC(=O)c2ccnc(N3CC(CO)OC4(CCC4)C3)c2)c1C
InChIInChI=1S/C22H31N5O3/c1-3-4-10-27-16(2)19(12-24-27)25-21(29)17-6-9-23-20(11-17)26-13-18(14-28)30-22(15-26)7-5-8-22/h6,9,11-12,18,28H,3-5,7-8,10,13-15H2,1-2H3,(H,25,29)
InChIKeyVLYRIWCSCZQVMB-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.76
Rot. Bonds7

About N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide

N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide (PubChem CID 166329746) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide
PubChem CID166329746
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC NameN-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide
SMILESCCCCn1ncc(NC(=O)c2ccnc(N3CC(CO)OC4(CCC4)C3)c2)c1C
InChIInChI=1S/C22H31N5O3/c1-3-4-10-27-16(2)19(12-24-27)25-21(29)17-6-9-23-20(11-17)26-13-18(14-28)30-22(15-26)7-5-8-22/h6,9,11-12,18,28H,3-5,7-8,10,13-15H2,1-2H3,(H,25,29)
InChIKeyVLYRIWCSCZQVMB-UHFFFAOYSA-N
XLogP2.76
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[1-(4-methyl-2-pyridinyl)-5-propylpyrazol-4-yl]-3-[[(2R)-1-oxaspiro[4.4]nonan-2-yl]methyl]urea
CID 164639040
5-amino-1-butyl-N-[2-methyl-5-(1,2-oxazol-3-ylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 52943885
(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020361
N-(4-hydroxy-2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 84573364
N-[2-(ethylamino)-4-methylphenyl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 119047944
N-(4-chloro-2-methylphenyl)-2-(4-ethylpiperazin-1-yl)pyridine-4-carboxamide
CID 109168773
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138588886
2-[(4R)-3,3-dimethyl-4-phenylpyrrolidin-1-yl]-N-ethylpyridine-4-carboxamide
CID 126448160
ethyl 4-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]benzoate
CID 109166245
ethyl 4-[[2-(3-methylpiperidin-1-yl)pyridine-4-carbonyl]amino]benzoate
CID 109175803
(2-ethyl-4-pyridin-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl)-[4-(1-hydroxycyclohexyl)phenyl]methanone;molecular hydrogen
CID 160922404
N-(1-ethyl-5-methylpyrazol-4-yl)-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxamide
CID 138024236

Frequently Asked Questions

What is the IUPAC name of N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide?
The IUPAC name of N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide (CID 166329746) is N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide?
The canonical SMILES for N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide is CCCCn1ncc(NC(=O)c2ccnc(N3CC(CO)OC4(CCC4)C3)c2)c1C.
What is the InChIKey of N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide?
The InChIKey is VLYRIWCSCZQVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-3-4-10-27-16(2)19(12-24-27)25-21(29)17-6-9-23-20(11-17)26-13-18(14-28)30-22(15-26)7-5-8-22/h6,9,11-12,18,28H,3-5,7-8,10,13-15H2,1-2H3,(H,25,29).
What are the key properties of N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide?
N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide has a molecular weight of 413.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-butyl-5-methylpyrazol-4-yl)-2-[6-(hydroxymethyl)-5-oxa-8-azaspiro[3.5]nonan-8-yl]pyridine-4-carboxamide is sourced from PubChem (CID 166329746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).