(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one

C30H33ClN4O4S — CID 143879839

IUPAC(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one
SMILESCOc1cnc(O[C@@H]2C[C@@H](C)N(C(=O)[C@@H](Nc3nc(-c4ccc(O)cc4)cs3)C(C)(C)C)C2)c2cc(Cl)ccc12
InChIInChI=1S/C30H33ClN4O4S/c1-17-12-21(39-27-23-13-19(31)8-11-22(23)25(38-5)14-32-27)15-35(17)28(37)26(30(2,3)4)34-29-33-24(16-40-29)18-6-9-20(36)10-7-18/h6-11,13-14,16-17,21,26,36H,12,15H2,1-5H3,(H,33,34)/t17-,21-,26-/m1/s1
InChIKeyAVPKZWQLVWUPSQ-HIIGZGGBSA-N
MW581.14 g/mol
LogP6.62
Rot. Bonds7

About (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one

(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one (PubChem CID 143879839) has the molecular formula C30H33ClN4O4S and a molecular weight of 581.14 g/mol. Its IUPAC name is (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one
PubChem CID143879839
Molecular FormulaC30H33ClN4O4S
Molecular Weight581.14 g/mol
Exact Mass580.19
IUPAC Name(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one
SMILESCOc1cnc(O[C@@H]2C[C@@H](C)N(C(=O)[C@@H](Nc3nc(-c4ccc(O)cc4)cs3)C(C)(C)C)C2)c2cc(Cl)ccc12
InChIInChI=1S/C30H33ClN4O4S/c1-17-12-21(39-27-23-13-19(31)8-11-22(23)25(38-5)14-32-27)15-35(17)28(37)26(30(2,3)4)34-29-33-24(16-40-29)18-6-9-20(36)10-7-18/h6-11,13-14,16-17,21,26,36H,12,15H2,1-5H3,(H,33,34)/t17-,21-,26-/m1/s1
InChIKeyAVPKZWQLVWUPSQ-HIIGZGGBSA-N
XLogP6.62
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.14
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(2-fluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 163863629
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89132487
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162334050
[1-[2-carbamoyl-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 123867764
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-1-[(2S)-2-[[4-(4-cyanophenyl)-1,3-thiazol-2-yl]amino]-3-methylbut-3-enoyl]-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]pyrrolidine-2-carboxamide
CID 87414839
(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2S)-2-[(4,6-dichloro-2-pyridinyl)amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide
CID 91025184
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1S,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-iodocyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 89042911
(2S,4R)-1-[(2S)-2-(4-carbamoylanilino)-3,3-dimethylbutanoyl]-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethylcyclopropyl]pyrrolidine-2-carboxamide
CID 70863642
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-[(4,6-dimethyl-2-pyridinyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423471
(1R,2S,5R)-3-[(2S)-2-[[5-bromo-4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]-5-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 163553385
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(4-sulfamoylanilino)butanoyl]pyrrolidine-2-carboxamide
CID 59423492
(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
CID 59423450

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one (CID 143879839) is (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one is COc1cnc(O[C@@H]2C[C@@H](C)N(C(=O)[C@@H](Nc3nc(-c4ccc(O)cc4)cs3)C(C)(C)C)C2)c2cc(Cl)ccc12.
What is the InChIKey of (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one?
The InChIKey is AVPKZWQLVWUPSQ-HIIGZGGBSA-N. The full InChI is InChI=1S/C30H33ClN4O4S/c1-17-12-21(39-27-23-13-19(31)8-11-22(23)25(38-5)14-32-27)15-35(17)28(37)26(30(2,3)4)34-29-33-24(16-40-29)18-6-9-20(36)10-7-18/h6-11,13-14,16-17,21,26,36H,12,15H2,1-5H3,(H,33,34)/t17-,21-,26-/m1/s1.
What are the key properties of (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one?
(2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one has a molecular weight of 581.14 g/mol, XLogP of 6.62, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-2-methylpyrrolidin-1-yl]-2-[[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 143879839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).