7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

C33H39ClN2O4 — CID 58438137

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H39ClN2O4/c1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)36(33(29)24-8-12-26(34)13-9-24)27-14-10-23(11-15-27)22(3)35-16-6-7-28(37)20-35/h8-15,17,19,21-22,28,33,37H,5-7,16,18,20H2,1-4H3/t21-,22?,28+,33?/m1/s1
InChIKeyGYGWNGPTHLLSMO-YGAMUSMISA-N
MW563.14 g/mol
LogP6.72
Rot. Bonds8

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one

7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438137) has the molecular formula C33H39ClN2O4 and a molecular weight of 563.14 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438137
Molecular FormulaC33H39ClN2O4
Molecular Weight563.14 g/mol
Exact Mass562.26
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C33H39ClN2O4/c1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)36(33(29)24-8-12-26(34)13-9-24)27-14-10-23(11-15-27)22(3)35-16-6-7-28(37)20-35/h8-15,17,19,21-22,28,33,37H,5-7,16,18,20H2,1-4H3/t21-,22?,28+,33?/m1/s1
InChIKeyGYGWNGPTHLLSMO-YGAMUSMISA-N
XLogP6.72
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.14
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58438137) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CCC[C@H](O)C3)cc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is GYGWNGPTHLLSMO-YGAMUSMISA-N. The full InChI is InChI=1S/C33H39ClN2O4/c1-5-21(2)40-31-19-29-25(17-30(31)39-4)18-32(38)36(33(29)24-8-12-26(34)13-9-24)27-14-10-23(11-15-27)22(3)35-16-6-7-28(37)20-35/h8-15,17,19,21-22,28,33,37H,5-7,16,18,20H2,1-4H3/t21-,22?,28+,33?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 563.14 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypiperidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).