(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

C22H27N7O3 — CID 175465935

IUPAC(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2cnc3ccccc3n2)nn1)C(C)(C)C
InChIInChI=1S/C22H27N7O3/c1-22(2,3)19(21(32)28-11-13(30)9-18(28)20(31)23-4)29-12-17(26-27-29)16-10-24-14-7-5-6-8-15(14)25-16/h5-8,10,12-13,18-19,30H,9,11H2,1-4H3,(H,23,31)/t13?,18-,19?/m1/s1
InChIKeyFZQPAAFLXSNUOS-HRJVKACCSA-N
MW437.50 g/mol
LogP1.18
Rot. Bonds4

About (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide

(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (PubChem CID 175465935) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
PubChem CID175465935
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2cnc3ccccc3n2)nn1)C(C)(C)C
InChIInChI=1S/C22H27N7O3/c1-22(2,3)19(21(32)28-11-13(30)9-18(28)20(31)23-4)29-12-17(26-27-29)16-10-24-14-7-5-6-8-15(14)25-16/h5-8,10,12-13,18-19,30H,9,11H2,1-4H3,(H,23,31)/t13?,18-,19?/m1/s1
InChIKeyFZQPAAFLXSNUOS-HRJVKACCSA-N
XLogP1.18
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(1-methylbenzimidazol-2-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151769
1-[(2S)-3,3-dimethyl-2-[4-(3-phenylphenyl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466072
1-[(2S)-2-[4-(2-ethoxyphenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466049
4-hydroxy-1-[(2S)-2-[4-(6-methoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-N-methylpyrrolidine-2-carboxamide
CID 175466117
1-[(2S)-2-[4-(3-chlorophenyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466199
(2R)-1-[2-[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466195
(2R)-1-[2-[4-(6-ethoxy-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466660
1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 175466680
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-(2-methylquinolin-6-yl)triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151814
(2S,4R)-1-[(2S)-2-[4-(5-fluoro-3-pyridinyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151599
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[4-[(2-methylpropan-2-yl)oxy]phenyl]triazol-1-yl]butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151813
(2S,4R)-1-[(2S)-2-[4-(benzamidomethyl)triazol-1-yl]-3,3-dimethylbutanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 146151746

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide (CID 175465935) is (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CC(O)CN1C(=O)C(n1cc(-c2cnc3ccccc3n2)nn1)C(C)(C)C.
What is the InChIKey of (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
The InChIKey is FZQPAAFLXSNUOS-HRJVKACCSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-22(2,3)19(21(32)28-11-13(30)9-18(28)20(31)23-4)29-12-17(26-27-29)16-10-24-14-7-5-6-8-15(14)25-16/h5-8,10,12-13,18-19,30H,9,11H2,1-4H3,(H,23,31)/t13?,18-,19?/m1/s1.
What are the key properties of (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,3-dimethyl-2-(4-quinoxalin-2-yltriazol-1-yl)butanoyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 175465935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).