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

C35H42ClN3O5 — CID 71145583

IUPAC4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCN(C(=O)N(C)C)CC3)cc1)C(=O)C2
InChIInChI=1S/C35H42ClN3O5/c1-22(2)44-31-21-29-24(19-30(31)43-6)20-32(40)39(33(29)23-7-11-27(36)12-8-23)28-13-9-25(10-14-28)35(3,42)26-15-17-38(18-16-26)34(41)37(4)5/h7-14,19,21-22,26,33,42H,15-18,20H2,1-6H3/t33-,35?/m0/s1
InChIKeyCORACZRHHRNOPT-ITLBEBSESA-N
MW620.19 g/mol
LogP6.42
Rot. Bonds7

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

4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide (PubChem CID 71145583) has the molecular formula C35H42ClN3O5 and a molecular weight of 620.19 g/mol. Its IUPAC name is 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide
PubChem CID71145583
Molecular FormulaC35H42ClN3O5
Molecular Weight620.19 g/mol
Exact Mass619.28
IUPAC Name4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCN(C(=O)N(C)C)CC3)cc1)C(=O)C2
InChIInChI=1S/C35H42ClN3O5/c1-22(2)44-31-21-29-24(19-30(31)43-6)20-32(40)39(33(29)23-7-11-27(36)12-8-23)28-13-9-25(10-14-28)35(3,42)26-15-17-38(18-16-26)34(41)37(4)5/h7-14,19,21-22,26,33,42H,15-18,20H2,1-6H3/t33-,35?/m0/s1
InChIKeyCORACZRHHRNOPT-ITLBEBSESA-N
XLogP6.42
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.19
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide?
The IUPAC name of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide (CID 71145583) is 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide?
The canonical SMILES for 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CCN(C(=O)N(C)C)CC3)cc1)C(=O)C2.
What is the InChIKey of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide?
The InChIKey is CORACZRHHRNOPT-ITLBEBSESA-N. The full InChI is InChI=1S/C35H42ClN3O5/c1-22(2)44-31-21-29-24(19-30(31)43-6)20-32(40)39(33(29)23-7-11-27(36)12-8-23)28-13-9-25(10-14-28)35(3,42)26-15-17-38(18-16-26)34(41)37(4)5/h7-14,19,21-22,26,33,42H,15-18,20H2,1-6H3/t33-,35?/m0/s1.
What are the key properties of 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide?
4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide has a molecular weight of 620.19 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethylpiperidine-1-carboxamide is sourced from PubChem (CID 71145583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).