N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C26H38N6O4 — CID 169069051

IUPACN-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1C(C#N)CCC12CCOCC2)n1cc(C2CC2)nn1
InChIInChI=1S/C26H38N6O4/c1-25(2,3)22(32-15-19(29-30-32)16-4-5-16)24(35)31-14-18(33)12-20(31)23(34)28-21-17(13-27)6-7-26(21)8-10-36-11-9-26/h15-18,20-22,33H,4-12,14H2,1-3H3,(H,28,34)/t17?,18?,20?,21?,22-/m1/s1
InChIKeyHTFKCQVAEVDEBH-UFHUGEKLSA-N
MW498.63 g/mol
LogP1.92
Rot. Bonds5

About N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 169069051) has the molecular formula C26H38N6O4 and a molecular weight of 498.63 g/mol. Its IUPAC name is N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID169069051
Molecular FormulaC26H38N6O4
Molecular Weight498.63 g/mol
Exact Mass498.30
IUPAC NameN-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1C(C#N)CCC12CCOCC2)n1cc(C2CC2)nn1
InChIInChI=1S/C26H38N6O4/c1-25(2,3)22(32-15-19(29-30-32)16-4-5-16)24(35)31-14-18(33)12-20(31)23(34)28-21-17(13-27)6-7-26(21)8-10-36-11-9-26/h15-18,20-22,33H,4-12,14H2,1-3H3,(H,28,34)/t17?,18?,20?,21?,22-/m1/s1
InChIKeyHTFKCQVAEVDEBH-UFHUGEKLSA-N
XLogP1.92
TPSA133.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,4R)-N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(3R)-3-(4-cyclopropyltriazol-1-yl)-4,4-dimethylpentanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167092082
(2S,4R)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(1,1-dioxo-7-oxa-1λ6-thiaspiro[3.5]nonan-3-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 163386823
N-[3,3-bis(hydroxymethyl)cyclobutyl]-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 169069046
(2R,4S)-1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-(2,2-diethyl-3-methoxy-4-methylcyclobutyl)-4-hydroxypyrrolidine-2-carboxamide
CID 163386973
(2S,4R)-N-(4-carbamoylcyclohexyl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 163387065
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175445039
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[(3R,4R)-4-hydroxy-1-propan-2-ylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 175466016
1-[(2S)-2-[4-(4,4-difluorocyclohexyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175465994
1-[2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-(5-oxo-6-azaspiro[3.4]octan-2-yl)pyrrolidine-2-carboxamide
CID 163386647
1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[3-(2,6-difluorophenyl)oxetan-3-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 175466338
(2S,4R)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-[2-(methylcarbamoyl)cyclohexyl]pyrrolidine-2-carboxamide
CID 146150903
1-[(2R)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-N-[(2,2-difluorospiro[2.4]heptan-1-yl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175941679

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 169069051) is N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)(C)[C@@H](C(=O)N1CC(O)CC1C(=O)NC1C(C#N)CCC12CCOCC2)n1cc(C2CC2)nn1.
What is the InChIKey of N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is HTFKCQVAEVDEBH-UFHUGEKLSA-N. The full InChI is InChI=1S/C26H38N6O4/c1-25(2,3)22(32-15-19(29-30-32)16-4-5-16)24(35)31-14-18(33)12-20(31)23(34)28-21-17(13-27)6-7-26(21)8-10-36-11-9-26/h15-18,20-22,33H,4-12,14H2,1-3H3,(H,28,34)/t17?,18?,20?,21?,22-/m1/s1.
What are the key properties of N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 498.63 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-8-oxaspiro[4.5]decan-4-yl)-1-[(2S)-2-(4-cyclopropyltriazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 169069051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).