1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

C29H29ClN2O4 — CID 58438278

IUPAC1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N3CCCC3=O)cc1)C(=O)C2
InChIInChI=1S/C29H29ClN2O4/c1-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-6-8-21(30)9-7-19)23-12-10-22(11-13-23)31-14-4-5-27(31)33/h6-13,15,17-18,29H,4-5,14,16H2,1-3H3
InChIKeyOGUYBZHIFQYIPZ-UHFFFAOYSA-N
MW505.01 g/mol
LogP5.94
Rot. Bonds6

About 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one

1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (PubChem CID 58438278) has the molecular formula C29H29ClN2O4 and a molecular weight of 505.01 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
PubChem CID58438278
Molecular FormulaC29H29ClN2O4
Molecular Weight505.01 g/mol
Exact Mass504.18
IUPAC Name1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N3CCCC3=O)cc1)C(=O)C2
InChIInChI=1S/C29H29ClN2O4/c1-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-6-8-21(30)9-7-19)23-12-10-22(11-13-23)31-14-4-5-27(31)33/h6-13,15,17-18,29H,4-5,14,16H2,1-3H3
InChIKeyOGUYBZHIFQYIPZ-UHFFFAOYSA-N
XLogP5.94
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one (CID 58438278) is 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N3CCCC3=O)cc1)C(=O)C2.
What is the InChIKey of 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
The InChIKey is OGUYBZHIFQYIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O4/c1-18(2)36-26-17-24-20(15-25(26)35-3)16-28(34)32(29(24)19-6-8-21(30)9-7-19)23-12-10-22(11-13-23)31-14-4-5-27(31)33/h6-13,15,17-18,29H,4-5,14,16H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one?
1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one has a molecular weight of 505.01 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-6-methoxy-2-[4-(2-oxopyrrolidin-1-yl)phenyl]-7-propan-2-yloxy-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 58438278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).