(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide

C33H38ClN3O4 — CID 58437725

IUPAC(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H38ClN3O4/c1-20(2)41-30-19-27-24(17-29(30)40-5)18-31(38)37(32(27)23-8-12-25(34)13-9-23)26-14-10-22(11-15-26)21(3)36-16-6-7-28(36)33(39)35-4/h8-15,17,19-21,28,32H,6-7,16,18H2,1-5H3,(H,35,39)/t21-,28+,32-/m0/s1
InChIKeyOBJVMDJHVUAQEF-IWNCIYCBSA-N
MW576.14 g/mol
LogP6.09
Rot. Bonds8

About (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide

(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide (PubChem CID 58437725) has the molecular formula C33H38ClN3O4 and a molecular weight of 576.14 g/mol. Its IUPAC name is (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide
PubChem CID58437725
Molecular FormulaC33H38ClN3O4
Molecular Weight576.14 g/mol
Exact Mass575.26
IUPAC Name(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)[C@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H38ClN3O4/c1-20(2)41-30-19-27-24(17-29(30)40-5)18-31(38)37(32(27)23-8-12-25(34)13-9-23)26-14-10-22(11-15-26)21(3)36-16-6-7-28(36)33(39)35-4/h8-15,17,19-21,28,32H,6-7,16,18H2,1-5H3,(H,35,39)/t21-,28+,32-/m0/s1
InChIKeyOBJVMDJHVUAQEF-IWNCIYCBSA-N
XLogP6.09
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide (CID 58437725) is (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide is CNC(=O)[C@H]1CCCN1[C@@H](C)c1ccc(N2C(=O)Cc3cc(OC)c(OC(C)C)cc3[C@@H]2c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide?
The InChIKey is OBJVMDJHVUAQEF-IWNCIYCBSA-N. The full InChI is InChI=1S/C33H38ClN3O4/c1-20(2)41-30-19-27-24(17-29(30)40-5)18-31(38)37(32(27)23-8-12-25(34)13-9-23)26-14-10-22(11-15-26)21(3)36-16-6-7-28(36)33(39)35-4/h8-15,17,19-21,28,32H,6-7,16,18H2,1-5H3,(H,35,39)/t21-,28+,32-/m0/s1.
What are the key properties of (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide?
(2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide has a molecular weight of 576.14 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1S)-1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]ethyl]-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 58437725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).