(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

C24H20N6O4 — CID 90956074

IUPAC(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cncc(-n5ccnc5C)c4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C24H20N6O4/c1-15-26-7-8-30(15)18-9-16(11-25-12-18)5-6-24(22(32)27-23(33)28-24)14-29-13-17-3-4-19(34-2)10-20(17)21(29)31/h3-4,7-13,31H,14H2,1-2H3,(H2,27,28,32,33)/t24-/m1/s1
InChIKeyKSTAPQKNBKZJQJ-XMMPIXPASA-N
MW456.46 g/mol
LogP1.87
Rot. Bonds4

About (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 90956074) has the molecular formula C24H20N6O4 and a molecular weight of 456.46 g/mol. Its IUPAC name is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID90956074
Molecular FormulaC24H20N6O4
Molecular Weight456.46 g/mol
Exact Mass456.15
IUPAC Name(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2cn(C[C@@]3(C#Cc4cncc(-n5ccnc5C)c4)NC(=O)NC3=O)c(O)c2c1
InChIInChI=1S/C24H20N6O4/c1-15-26-7-8-30(15)18-9-16(11-25-12-18)5-6-24(22(32)27-23(33)28-24)14-29-13-17-3-4-19(34-2)10-20(17)21(29)31/h3-4,7-13,31H,14H2,1-2H3,(H2,27,28,32,33)/t24-/m1/s1
InChIKeyKSTAPQKNBKZJQJ-XMMPIXPASA-N
XLogP1.87
TPSA123.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(7-oxo-8H-1,8-naphthyridin-3-yl)ethynyl]imidazolidine-2,4-dione
CID 91542439
5-[2-(4-fluorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90733972
(5R)-5-[2-(3,5-dichlorophenyl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91520006
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[4-(nitrosomethyl)phenyl]ethynyl]imidazolidine-2,4-dione
CID 90970493
(5R)-5-[2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91208821
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(1,3-thiazol-2-yl)ethynyl]imidazolidine-2,4-dione
CID 91507011
4-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzoic acid
CID 90980933
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2-methylindazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 91044443
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-(2-methyl-1-benzofuran-5-yl)ethynyl]imidazolidine-2,4-dione
CID 91480768
(5S)-5-[2-(2,7-dimethyl-1H-imidazo[4,5-b]pyridin-6-yl)ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 90890555
(5R)-5-[2-[4-[(1S)-1-aminoethyl]phenyl]ethynyl]-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 91432973
N-cyclopropyl-5-[2-[(4R)-4-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]pyridine-2-carboxamide
CID 90971085

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 90956074) is (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2cn(C[C@@]3(C#Cc4cncc(-n5ccnc5C)c4)NC(=O)NC3=O)c(O)c2c1.
What is the InChIKey of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is KSTAPQKNBKZJQJ-XMMPIXPASA-N. The full InChI is InChI=1S/C24H20N6O4/c1-15-26-7-8-30(15)18-9-16(11-25-12-18)5-6-24(22(32)27-23(33)28-24)14-29-13-17-3-4-19(34-2)10-20(17)21(29)31/h3-4,7-13,31H,14H2,1-2H3,(H2,27,28,32,33)/t24-/m1/s1.
What are the key properties of (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 456.46 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(1-hydroxy-6-methoxyisoindol-2-yl)methyl]-5-[2-[5-(2-methylimidazol-1-yl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 90956074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).