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

C37H43ClN2O5 — CID 71145313

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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)N4C3COC3)cc1)C(=O)C2
InChIInChI=1S/C37H43ClN2O5/c1-22(2)45-34-19-32-24(15-33(34)43-4)16-35(41)40(36(32)23-5-9-27(38)10-6-23)28-11-7-25(8-12-28)37(3,42)26-17-29-13-14-30(18-26)39(29)31-20-44-21-31/h5-12,15,19,22,26,29-31,36,42H,13-14,16-18,20-21H2,1-4H3/t26?,29?,30?,36-,37?/m0/s1
InChIKeySPUWORHXMABERZ-HRXSGYLTSA-N
MW631.21 g/mol
LogP6.66
Rot. Bonds8

About (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145313) has the molecular formula C37H43ClN2O5 and a molecular weight of 631.21 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145313
Molecular FormulaC37H43ClN2O5
Molecular Weight631.21 g/mol
Exact Mass630.29
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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)N4C3COC3)cc1)C(=O)C2
InChIInChI=1S/C37H43ClN2O5/c1-22(2)45-34-19-32-24(15-33(34)43-4)16-35(41)40(36(32)23-5-9-27(38)10-6-23)28-11-7-25(8-12-28)37(3,42)26-17-29-13-14-30(18-26)39(29)31-20-44-21-31/h5-12,15,19,22,26,29-31,36,42H,13-14,16-18,20-21H2,1-4H3/t26?,29?,30?,36-,37?/m0/s1
InChIKeySPUWORHXMABERZ-HRXSGYLTSA-N
XLogP6.66
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.21
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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-(oxetan-3-yl)-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-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145313) is (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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-(oxetan-3-yl)-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-(oxetan-3-yl)-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)N4C3COC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is SPUWORHXMABERZ-HRXSGYLTSA-N. The full InChI is InChI=1S/C37H43ClN2O5/c1-22(2)45-34-19-32-24(15-33(34)43-4)16-35(41)40(36(32)23-5-9-27(38)10-6-23)28-11-7-25(8-12-28)37(3,42)26-17-29-13-14-30(18-26)39(29)31-20-44-21-31/h5-12,15,19,22,26,29-31,36,42H,13-14,16-18,20-21H2,1-4H3/t26?,29?,30?,36-,37?/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[1-hydroxy-1-[8-(oxetan-3-yl)-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-(oxetan-3-yl)-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 631.21 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 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-(oxetan-3-yl)-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 71145313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).