[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate

C40H44ClN9O5 — CID 155386928

About [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate

[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate (PubChem CID 155386928) has the molecular formula C40H44ClN9O5 and a molecular weight of 766.30 g/mol. Its IUPAC name is [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

• Compound Name: [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate
• PubChem CID: 155386928
• Molecular Formula: C40H44ClN9O5
• Molecular Weight: 766.30 g/mol
• Exact Mass: 765.32
• IUPAC Name: [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate
• SMILES: CC(C)[C@H](N)C(=O)OCOC(=O)N(c1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)[C@H](c1cn(C23CC(C2)C3)nn1)c1cccc2c(=O)n(C)ccc12
• InChI: InChI=1S/C40H44ClN9O5/c1-22(2)32(43)37(52)54-21-55-38(53)50(25-12-29-33(45-20-39(3,4)5)24(17-42)18-44-34(29)30(41)13-25)35(31-19-49(47-46-31)40-14-23(15-40)16-40)27-8-7-9-28-26(27)10-11-48(6)36(28)51/h7-13,18-19,22-23,32,35H,14-16,20-21,43H2,1-6H3,(H,44,45)/t23?,32-,35-,40?/m0/s1
• InChIKey: AKZWAVSOSRTWQT-KWIZBAJESA-N
• XLogP: 6.39
• TPSA: 183.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.30
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?

The IUPAC name of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate (CID 155386928) is [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate.

What is the SMILES notation for [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?

The canonical SMILES for [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OCOC(=O)N(c1cc(Cl)c2ncc(C#N)c(NCC(C)(C)C)c2c1)[C@H](c1cn(C23CC(C2)C3)nn1)c1cccc2c(=O)n(C)ccc12.

What is the InChIKey of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?

The InChIKey is AKZWAVSOSRTWQT-KWIZBAJESA-N. The full InChI is InChI=1S/C40H44ClN9O5/c1-22(2)32(43)37(52)54-21-55-38(53)50(25-12-29-33(45-20-39(3,4)5)24(17-42)18-44-34(29)30(41)13-25)35(31-19-49(47-46-31)40-14-23(15-40)16-40)27-8-7-9-28-26(27)10-11-48(6)36(28)51/h7-13,18-19,22-23,32,35H,14-16,20-21,43H2,1-6H3,(H,44,45)/t23?,32-,35-,40?/m0/s1.

What are the key properties of [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate?

[[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 766.30 g/mol, XLogP of 6.39, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [[(S)-[1-(1-bicyclo[1.1.1]pentanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamoyl]oxymethyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 155386928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).