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

C36H43ClN2O5 — CID 71155163

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4CCO)cc1)C(=O)C2
InChIInChI=1S/C36H43ClN2O5/c1-22(2)44-33-21-31-24(17-32(33)43-4)18-34(41)39(35(31)23-5-9-27(37)10-6-23)28-11-7-25(8-12-28)36(3,42)26-19-29-13-14-30(20-26)38(29)15-16-40/h5-12,17,21-22,26,29-30,35,40,42H,13-16,18-20H2,1-4H3/t26?,29?,30?,35-,36?/m0/s1
InChIKeyUUFZIZIETVHEMS-KKFZMBIESA-N
MW619.20 g/mol
LogP6.26
Rot. Bonds9

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

(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71155163) has the molecular formula C36H43ClN2O5 and a molecular weight of 619.20 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71155163
Molecular FormulaC36H43ClN2O5
Molecular Weight619.20 g/mol
Exact Mass618.29
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4CCO)cc1)C(=O)C2
InChIInChI=1S/C36H43ClN2O5/c1-22(2)44-33-21-31-24(17-32(33)43-4)18-34(41)39(35(31)23-5-9-27(37)10-6-23)28-11-7-25(8-12-28)36(3,42)26-19-29-13-14-30(20-26)38(29)15-16-40/h5-12,17,21-22,26,29-30,35,40,42H,13-16,18-20H2,1-4H3/t26?,29?,30?,35-,36?/m0/s1
InChIKeyUUFZIZIETVHEMS-KKFZMBIESA-N
XLogP6.26
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.20
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71155163) is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4CCO)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is UUFZIZIETVHEMS-KKFZMBIESA-N. The full InChI is InChI=1S/C36H43ClN2O5/c1-22(2)44-33-21-31-24(17-32(33)43-4)18-34(41)39(35(31)23-5-9-27(37)10-6-23)28-11-7-25(8-12-28)36(3,42)26-19-29-13-14-30(20-26)38(29)15-16-40/h5-12,17,21-22,26,29-30,35,40,42H,13-16,18-20H2,1-4H3/t26?,29?,30?,35-,36?/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 619.20 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(2-hydroxyethyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71155163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).