(5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide

C24H42N4O2 — CID 147561581

IUPAC(5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
SMILESCCCCN(C)Cc1cn[nH]c1[C@@H]1CC[C@@]2(CC(C)(C)CO2)C(C(=O)NCCC)C1
InChIInChI=1S/C24H42N4O2/c1-6-8-12-28(5)15-19-14-26-27-21(19)18-9-10-24(16-23(3,4)17-30-24)20(13-18)22(29)25-11-7-2/h14,18,20H,6-13,15-17H2,1-5H3,(H,25,29)(H,26,27)/t18-,20?,24-/m1/s1
InChIKeyFSTAGPJSJBFWRE-JGJQPKLHSA-N
MW418.63 g/mol
LogP4.24
Rot. Bonds9

About (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide

(5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide (PubChem CID 147561581) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide.

Molecular Properties

Compound Name(5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
PubChem CID147561581
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name(5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
SMILESCCCCN(C)Cc1cn[nH]c1[C@@H]1CC[C@@]2(CC(C)(C)CO2)C(C(=O)NCCC)C1
InChIInChI=1S/C24H42N4O2/c1-6-8-12-28(5)15-19-14-26-27-21(19)18-9-10-24(16-23(3,4)17-30-24)20(13-18)22(29)25-11-7-2/h14,18,20H,6-13,15-17H2,1-5H3,(H,25,29)(H,26,27)/t18-,20?,24-/m1/s1
InChIKeyFSTAGPJSJBFWRE-JGJQPKLHSA-N
XLogP4.24
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5R,8R)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide
CID 118688452
N-[[5-(3,3-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 149172491
(1S)-N-(2-methoxyethyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
CID 152875041
N-[[5-[3,5-bis(methoxymethyl)-4,4-dimethylcyclohexyl]-1H-pyrazol-4-yl]methyl]-N-methylbutan-1-amine
CID 148868841
N,N'-dimethyl-N'-[(5-spiro[2.5]octan-6-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 118688387
N'-[[5-(1,1-dimethyl-2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 90461186
N,N'-dimethyl-N'-[[5-(1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118685680
N,N'-dimethyl-N'-[[5-(2-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 118685683
N-[4-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-N-(2-methoxyethyl)-4-methylpentanamide;N-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1-methylpyrazol-4-yl]methyl]-N-methylbutan-1-amine;methyl (1S)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,2-dimethylcyclohexane-1-carboxylate;methyl (1R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-2,2-dimethylcyclohexane-1-carboxylate;N-methyl-N-[[5-[4-[1-[methyl(2-phenoxyethyl)amino]ethenyl]cyclohexyl]-1H-pyrazol-4-yl]methyl]butan-1-amine
CID 159299192
3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen
CID 145047879
N,N'-dimethyl-N'-[(5-spiro[5.5]undecan-3-yl-1H-pyrazol-4-yl)methyl]ethane-1,2-diamine
CID 118685676
methyl N-tert-butyl-N-[2-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methylamino]ethyl]carbamate
CID 140813884

Frequently Asked Questions

What is the IUPAC name of (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
The IUPAC name of (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide (CID 147561581) is (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide.
What is the SMILES notation for (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
The canonical SMILES for (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide is CCCCN(C)Cc1cn[nH]c1[C@@H]1CC[C@@]2(CC(C)(C)CO2)C(C(=O)NCCC)C1.
What is the InChIKey of (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
The InChIKey is FSTAGPJSJBFWRE-JGJQPKLHSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-6-8-12-28(5)15-19-14-26-27-21(19)18-9-10-24(16-23(3,4)17-30-24)20(13-18)22(29)25-11-7-2/h14,18,20H,6-13,15-17H2,1-5H3,(H,25,29)(H,26,27)/t18-,20?,24-/m1/s1.
What are the key properties of (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide?
(5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide has a molecular weight of 418.63 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8R)-8-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-3,3-dimethyl-N-propyl-1-oxaspiro[4.5]decane-6-carboxamide is sourced from PubChem (CID 147561581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).