2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C35H41ClN2O4 — CID 123237852

About 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 123237852) has the molecular formula C35H41ClN2O4 and a molecular weight of 589.18 g/mol. Its IUPAC name is 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

• Compound Name: 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• PubChem CID: 123237852
• Molecular Formula: C35H41ClN2O4
• Molecular Weight: 589.18 g/mol
• Exact Mass: 588.28
• IUPAC Name: 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
• SMILES: COc1cc2c(cc1OC(C)C)C(C1C=CC=C(Cl)C=C1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4)cc1)C(=O)C2
• InChI: InChI=1S/C35H41ClN2O4/c1-21(2)42-32-20-30-23(16-31(32)41-4)17-33(39)38(34(30)22-6-5-7-26(36)11-8-22)29-14-9-24(10-15-29)35(3,40)25-18-27-12-13-28(19-25)37-27/h5-11,14-16,20-22,25,27-28,34,37,40H,12-13,17-19H2,1-4H3
• InChIKey: SCUFWDFQIKTTSZ-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.18
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The IUPAC name of 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 123237852) is 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

What is the SMILES notation for 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The canonical SMILES for 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(C1C=CC=C(Cl)C=C1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4)cc1)C(=O)C2.

What is the InChIKey of 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

The InChIKey is SCUFWDFQIKTTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN2O4/c1-21(2)42-32-20-30-23(16-31(32)41-4)17-33(39)38(34(30)22-6-5-7-26(36)11-8-22)29-14-9-24(10-15-29)35(3,40)25-18-27-12-13-28(19-25)37-27/h5-11,14-16,20-22,25,27-28,34,37,40H,12-13,17-19H2,1-4H3.

What are the key properties of 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?

2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 589.18 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(8-azabicyclo[3.2.1]octan-3-yl)-1-hydroxyethyl]phenyl]-1-(4-chlorocyclohepta-2,4,6-trien-1-yl)-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 123237852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).