3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide

C37H44ClN3O5 — CID 78033419

IUPAC3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4C(=O)N(C)C)cc1)C(=O)C2
InChIInChI=1S/C37H44ClN3O5/c1-22(2)46-33-21-31-24(17-32(33)45-6)18-34(42)41(35(31)23-7-11-27(38)12-8-23)28-13-9-25(10-14-28)37(3,44)26-19-29-15-16-30(20-26)40(29)36(43)39(4)5/h7-14,17,21-22,26,29-30,35,44H,15-16,18-20H2,1-6H3
InChIKeyQTXVUYUGQRRXGJ-UHFFFAOYSA-N
MW646.23 g/mol
LogP6.95
Rot. Bonds7

About 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide

3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 78033419) has the molecular formula C37H44ClN3O5 and a molecular weight of 646.23 g/mol. Its IUPAC name is 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID78033419
Molecular FormulaC37H44ClN3O5
Molecular Weight646.23 g/mol
Exact Mass645.30
IUPAC Name3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4C(=O)N(C)C)cc1)C(=O)C2
InChIInChI=1S/C37H44ClN3O5/c1-22(2)46-33-21-31-24(17-32(33)45-6)18-34(42)41(35(31)23-7-11-27(38)12-8-23)28-13-9-25(10-14-28)37(3,44)26-19-29-15-16-30(20-26)40(29)36(43)39(4)5/h7-14,17,21-22,26,29-30,35,44H,15-16,18-20H2,1-6H3
InChIKeyQTXVUYUGQRRXGJ-UHFFFAOYSA-N
XLogP6.95
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.23
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 78033419) is 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(C(C)(O)C3CC4CCC(C3)N4C(=O)N(C)C)cc1)C(=O)C2.
What is the InChIKey of 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is QTXVUYUGQRRXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44ClN3O5/c1-22(2)46-33-21-31-24(17-32(33)45-6)18-34(42)41(35(31)23-7-11-27(38)12-8-23)28-13-9-25(10-14-28)37(3,44)26-19-29-15-16-30(20-26)40(29)36(43)39(4)5/h7-14,17,21-22,26,29-30,35,44H,15-16,18-20H2,1-6H3.
What are the key properties of 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 646.23 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]phenyl]-1-hydroxyethyl]-N,N-dimethyl-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 78033419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).