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

C32H37ClN2O4 — CID 58437833

IUPAC7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@H](O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN2O4/c1-5-20(2)39-30-18-28-24(16-29(30)38-4)17-31(37)35(32(28)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-15-14-27(36)19-34/h6-13,16,18,20-21,27,32,36H,5,14-15,17,19H2,1-4H3/t20-,21?,27+,32?/m1/s1
InChIKeyLCOSUZXFINJPCD-RQVNELMKSA-N
MW549.11 g/mol
LogP6.33
Rot. Bonds8

About 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58437833) has the molecular formula C32H37ClN2O4 and a molecular weight of 549.11 g/mol. Its IUPAC name is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
PubChem CID58437833
Molecular FormulaC32H37ClN2O4
Molecular Weight549.11 g/mol
Exact Mass548.24
IUPAC Name7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one
SMILESCC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[C@H](O)C3)cc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C32H37ClN2O4/c1-5-20(2)39-30-18-28-24(16-29(30)38-4)17-31(37)35(32(28)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-15-14-27(36)19-34/h6-13,16,18,20-21,27,32,36H,5,14-15,17,19H2,1-4H3/t20-,21?,27+,32?/m1/s1
InChIKeyLCOSUZXFINJPCD-RQVNELMKSA-N
XLogP6.33
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.11
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one (CID 58437833) is 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(C(C)N3CC[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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is LCOSUZXFINJPCD-RQVNELMKSA-N. The full InChI is InChI=1S/C32H37ClN2O4/c1-5-20(2)39-30-18-28-24(16-29(30)38-4)17-31(37)35(32(28)23-6-10-25(33)11-7-23)26-12-8-22(9-13-26)21(3)34-15-14-27(36)19-34/h6-13,16,18,20-21,27,32,36H,5,14-15,17,19H2,1-4H3/t20-,21?,27+,32?/m1/s1.
What are the key properties of 7-[(2R)-butan-2-yl]oxy-1-(4-chlorophenyl)-2-[4-[1-[(3S)-3-hydroxypyrrolidin-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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 549.11 g/mol, XLogP of 6.33, 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-hydroxypyrrolidin-1-yl]ethyl]phenyl]-6-methoxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58437833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).