(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one

C23H21N3O2 — CID 155340279

IUPAC(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2ccc(C)c(-c3ccc4ccnc(N)c4c3)c2)C1=O
InChIInChI=1S/C23H21N3O2/c1-15-3-4-16(7-9-23(28)10-12-26(2)22(23)27)13-19(15)18-6-5-17-8-11-25-21(24)20(17)14-18/h3-6,8,11,13-14,28H,10,12H2,1-2H3,(H2,24,25)/t23-/m1/s1/i2D3
InChIKeyOLNIYHYTHKDLLI-ZHBYIVLDSA-N
MW374.46 g/mol
LogP2.74
Rot. Bonds2

About (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one

(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one (PubChem CID 155340279) has the molecular formula C23H21N3O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
PubChem CID155340279
Molecular FormulaC23H21N3O2
Molecular Weight374.46 g/mol
Exact Mass374.18
IUPAC Name(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
SMILES[2H]C([2H])([2H])N1CC[C@](O)(C#Cc2ccc(C)c(-c3ccc4ccnc(N)c4c3)c2)C1=O
InChIInChI=1S/C23H21N3O2/c1-15-3-4-16(7-9-23(28)10-12-26(2)22(23)27)13-19(15)18-6-5-17-8-11-25-21(24)20(17)14-18/h3-6,8,11,13-14,28H,10,12H2,1-2H3,(H2,24,25)/t23-/m1/s1/i2D3
InChIKeyOLNIYHYTHKDLLI-ZHBYIVLDSA-N
XLogP2.74
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-5,6-dihydropyrrolo[1,2-a]imidazol-7-ol
CID 155340520
(3R)-3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340543
3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340546
(3S)-3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-2-yl)phenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
CID 170651112
7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine
CID 155364023
3-[2-[3-(4-amino-2-methylpyrido[3,2-d]pyrimidin-6-yl)-4-methoxyphenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340512
3-[2-[3-(4-aminopyrido[3,2-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 166766035
3-[2-[3-(4-aminopyrido[3,4-d]pyrimidin-6-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155341075
3-[4-(hydroxymethyl)-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyridine-2-carboxamide
CID 140667699
(3R)-3-hydroxy-1-methyl-3-[2-(3-methylphenyl)ethynyl]pyrrolidin-2-one
CID 130261652
9-[2-[(3S)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide;9-[2-[(3R)-3-hydroxy-2-oxo-1-(trideuteriomethyl)pyrrolidin-3-yl]ethynyl]-4,5-dihydropyrazolo[5,1-d][1,5]benzoxazepine-2-carboxamide
CID 158878603
[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]boronic acid
CID 141444815

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
The IUPAC name of (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one (CID 155340279) is (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one is [2H]C([2H])([2H])N1CC[C@](O)(C#Cc2ccc(C)c(-c3ccc4ccnc(N)c4c3)c2)C1=O.
What is the InChIKey of (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
The InChIKey is OLNIYHYTHKDLLI-ZHBYIVLDSA-N. The full InChI is InChI=1S/C23H21N3O2/c1-15-3-4-16(7-9-23(28)10-12-26(2)22(23)27)13-19(15)18-6-5-17-8-11-25-21(24)20(17)14-18/h3-6,8,11,13-14,28H,10,12H2,1-2H3,(H2,24,25)/t23-/m1/s1/i2D3.
What are the key properties of (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one?
(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one has a molecular weight of 374.46 g/mol, XLogP of 2.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one is sourced from PubChem (CID 155340279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).