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

C34H41ClN2O5 — CID 71145299

IUPAC(1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-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)C3CCN(CCO)CC3)cc1)C(=O)C2
InChIInChI=1S/C34H41ClN2O5/c1-22(2)42-31-21-29-24(19-30(31)41-4)20-32(39)37(33(29)23-5-9-27(35)10-6-23)28-11-7-25(8-12-28)34(3,40)26-13-15-36(16-14-26)17-18-38/h5-12,19,21-22,26,33,38,40H,13-18,20H2,1-4H3/t33-,34+/m0/s1
InChIKeyXDXAQLIDISTAGZ-SZAHLOSFSA-N
MW593.16 g/mol
LogP5.73
Rot. Bonds9

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

(1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 71145299) has the molecular formula C34H41ClN2O5 and a molecular weight of 593.16 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID71145299
Molecular FormulaC34H41ClN2O5
Molecular Weight593.16 g/mol
Exact Mass592.27
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-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)C3CCN(CCO)CC3)cc1)C(=O)C2
InChIInChI=1S/C34H41ClN2O5/c1-22(2)42-31-21-29-24(19-30(31)41-4)20-32(39)37(33(29)23-5-9-27(35)10-6-23)28-11-7-25(8-12-28)34(3,40)26-13-15-36(16-14-26)17-18-38/h5-12,19,21-22,26,33,38,40H,13-18,20H2,1-4H3/t33-,34+/m0/s1
InChIKeyXDXAQLIDISTAGZ-SZAHLOSFSA-N
XLogP5.73
TPSA82.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.16
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-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-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 71145299) is (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-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-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-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)C3CCN(CCO)CC3)cc1)C(=O)C2.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is XDXAQLIDISTAGZ-SZAHLOSFSA-N. The full InChI is InChI=1S/C34H41ClN2O5/c1-22(2)42-31-21-29-24(19-30(31)41-4)20-32(39)37(33(29)23-5-9-27(35)10-6-23)28-11-7-25(8-12-28)34(3,40)26-13-15-36(16-14-26)17-18-38/h5-12,19,21-22,26,33,38,40H,13-18,20H2,1-4H3/t33-,34+/m0/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
(1S)-1-(4-chlorophenyl)-2-[4-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 593.16 g/mol, XLogP of 5.73, 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-[(1S)-1-hydroxy-1-[1-(2-hydroxyethyl)piperidin-4-yl]ethyl]phenyl]-6-methoxy-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 71145299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).