3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate

C37H37ClN8O4 — CID 163893503

About 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)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[1.1.1]pent-2-enyl)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 163893503) has the molecular formula C37H37ClN8O4 and a molecular weight of 693.21 g/mol. Its IUPAC name is 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)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[1.1.1]pent-2-enyl)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: 163893503
• Molecular Formula: C37H37ClN8O4
• Molecular Weight: 693.21 g/mol
• Exact Mass: 692.26
• IUPAC Name: 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)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(C45C=C(C4)C5)nn3)N(C(=O)OCCCO)c3cc(Cl)c4ncc(C#N)c(NCC(C)(C)C)c4c3)cccc2c1=O
• InChI: InChI=1S/C37H37ClN8O4/c1-36(2,3)21-41-31-23(18-39)19-40-32-28(31)13-24(14-29(32)38)46(35(49)50-12-6-11-47)33(30-20-45(43-42-30)37-15-22(16-37)17-37)26-7-5-8-27-25(26)9-10-44(4)34(27)48/h5,7-10,13-15,19-20,33,47H,6,11-12,16-17,21H2,1-4H3,(H,40,41)/t33-/m0/s1
• InChIKey: QDOZQSWMKSNNJW-XIFFEERXSA-N
• XLogP: 6.21
• TPSA: 151.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.21
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)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[1.1.1]pent-2-enyl)triazol-4-yl]-(2-methyl-1-oxoisoquinolin-5-yl)methyl]-N-[8-chloro-3-cyano-4-(2,2-dimethylpropylamino)quinolin-6-yl]carbamate (CID 163893503) is 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)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[1.1.1]pent-2-enyl)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[1.1.1]pent-2-enyl)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(C45C=C(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[1.1.1]pent-2-enyl)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 QDOZQSWMKSNNJW-XIFFEERXSA-N. The full InChI is InChI=1S/C37H37ClN8O4/c1-36(2,3)21-41-31-23(18-39)19-40-32-28(31)13-24(14-29(32)38)46(35(49)50-12-6-11-47)33(30-20-45(43-42-30)37-15-22(16-37)17-37)26-7-5-8-27-25(26)9-10-44(4)34(27)48/h5,7-10,13-15,19-20,33,47H,6,11-12,16-17,21H2,1-4H3,(H,40,41)/t33-/m0/s1.

What are the key properties of 3-hydroxypropyl N-[(S)-[1-(1-bicyclo[1.1.1]pent-2-enyl)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[1.1.1]pent-2-enyl)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 693.21 g/mol, XLogP of 6.21, 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[1.1.1]pent-2-enyl)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 163893503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).