3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate

C38H41ClN8O4 — CID 177135628

About 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate

3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (PubChem CID 177135628) has the molecular formula C38H41ClN8O4 and a molecular weight of 709.25 g/mol. Its IUPAC name is 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate.

Molecular Properties

• Compound Name: 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
• PubChem CID: 177135628
• Molecular Formula: C38H41ClN8O4
• Molecular Weight: 709.25 g/mol
• Exact Mass: 708.29
• IUPAC Name: 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate
• SMILES: Cn1ccc2c([C@@H](c3cn(C45CCC(C4)C5)nn3)N(C(=O)OCCCO)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O
• InChI: InChI=1S/C38H41ClN8O4/c1-37(2,3)22-42-32-24(19-40)20-41-33-29(32)15-25(16-30(33)39)47(36(50)51-14-6-13-48)34(27-7-5-8-28-26(27)10-12-45(4)35(28)49)31-21-46(44-43-31)38-11-9-23(17-38)18-38/h5,7-8,10,12,15-16,20-21,23,34,48H,6,9,11,13-14,17-18,22H2,1-4H3,(H,41,42)/t23?,34-,38?/m0/s1
• InChIKey: GLGLSCYIQSWEIC-LYMZERJLSA-N
• XLogP: 6.68
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	709.25
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The IUPAC name of 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (CID 177135628) is 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate.

What is the SMILES notation for 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The canonical SMILES for 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate is Cn1ccc2c([C@@H](c3cn(C45CCC(C4)C5)nn3)N(C(=O)OCCCO)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O.

What is the InChIKey of 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

The InChIKey is GLGLSCYIQSWEIC-LYMZERJLSA-N. The full InChI is InChI=1S/C38H41ClN8O4/c1-37(2,3)22-42-32-24(19-40)20-41-33-29(32)15-25(16-30(33)39)47(36(50)51-14-6-13-48)34(27-7-5-8-28-26(27)10-12-45(4)35(28)49)31-21-46(44-43-31)38-11-9-23(17-38)18-38/h5,7-8,10,12,15-16,20-21,23,34,48H,6,9,11,13-14,17-18,22H2,1-4H3,(H,41,42)/t23?,34-,38?/m0/s1.

What are the key properties of 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate?

3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate has a molecular weight of 709.25 g/mol, XLogP of 6.68, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[2.1.1]hexanyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate is sourced from PubChem (CID 177135628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).