(5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione

C106H93F3N18O16 — CID 157240544

About (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione

(5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione (PubChem CID 157240544) has the molecular formula C106H93F3N18O16 and a molecular weight of 1932.01 g/mol. Its IUPAC name is (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione
• PubChem CID: 157240544
• Molecular Formula: C106H93F3N18O16
• Molecular Weight: 1932.01 g/mol
• Exact Mass: 1930.70
• IUPAC Name: (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4c(C(F)(F)F)n[nH]c4C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cc(N)cc5ccccc45)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(c3ccc(-c4nc(N)cc5ccccc45)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(c3ccc(C4=NC(C)CCC4)cc3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C29H24N4O4.C28H23N5O4.C25H26N4O4.C24H20F3N5O4/c1-37-22-11-8-19-15-33(26(34)25(19)14-22)16-29(27(35)31-28(36)32-29)20-9-6-17(7-10-20)24-13-21(30)12-18-4-2-3-5-23(18)24;1-37-20-11-8-18-14-33(25(34)22(18)13-20)15-28(26(35)31-27(36)32-28)19-9-6-16(7-10-19)24-21-5-3-2-4-17(21)12-23(29)30-24;1-15-4-3-5-21(26-15)16-6-9-18(10-7-16)25(23(31)27-24(32)28-25)14-29-13-17-8-11-19(33-2)12-20(17)22(29)30;1-12-18(19(31-30-12)24(25,26)27)13-3-6-15(7-4-13)23(21(34)28-22(35)29-23)11-32-10-14-5-8-16(36-2)9-17(14)20(32)33/h2-14H,15-16,30H2,1H3,(H2,31,32,35,36);2-13H,14-15H2,1H3,(H2,29,30)(H2,31,32,35,36);6-12,15H,3-5,13-14H2,1-2H3,(H2,27,28,31,32);3-9H,10-11H2,1-2H3,(H,30,31)(H2,28,29,34,35)/t29-;28-;15?,25-;23-/m0110/s1
• InChIKey: AVDUKMARCVBHAM-BRBMVVQLSA-N
• XLogP: 12.82
• TPSA: 456.93 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1932.01
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione (CID 157240544) is (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4c(C(F)(F)F)n[nH]c4C)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cc(N)cc5ccccc45)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(c3ccc(-c4nc(N)cc5ccccc45)cc3)NC(=O)NC1=O)C2.COc1ccc2c(c1)C(=O)N(C[C@]1(c3ccc(C4=NC(C)CCC4)cc3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione?

The InChIKey is AVDUKMARCVBHAM-BRBMVVQLSA-N. The full InChI is InChI=1S/C29H24N4O4.C28H23N5O4.C25H26N4O4.C24H20F3N5O4/c1-37-22-11-8-19-15-33(26(34)25(19)14-22)16-29(27(35)31-28(36)32-29)20-9-6-17(7-10-20)24-13-21(30)12-18-4-2-3-5-23(18)24;1-37-20-11-8-18-14-33(25(34)22(18)13-20)15-28(26(35)31-27(36)32-28)19-9-6-16(7-10-19)24-21-5-3-2-4-17(21)12-23(29)30-24;1-15-4-3-5-21(26-15)16-6-9-18(10-7-16)25(23(31)27-24(32)28-25)14-29-13-17-8-11-19(33-2)12-20(17)22(29)30;1-12-18(19(31-30-12)24(25,26)27)13-3-6-15(7-4-13)23(21(34)28-22(35)29-23)11-32-10-14-5-8-16(36-2)9-17(14)20(32)33/h2-14H,15-16,30H2,1H3,(H2,31,32,35,36);2-13H,14-15H2,1H3,(H2,29,30)(H2,31,32,35,36);6-12,15H,3-5,13-14H2,1-2H3,(H2,27,28,31,32);3-9H,10-11H2,1-2H3,(H,30,31)(H2,28,29,34,35)/t29-;28-;15?,25-;23-/m0110/s1.

What are the key properties of (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione?

(5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione has a molecular weight of 1932.01 g/mol, XLogP of 12.82, 20 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[4-(3-aminoisoquinolin-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5R)-5-[4-(3-aminonaphthalen-1-yl)phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-(2-methyl-2,3,4,5-tetrahydropyridin-6-yl)phenyl]imidazolidine-2,4-dione;(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl]imidazolidine-2,4-dione is sourced from PubChem (CID 157240544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).