2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one

C29H32N2O5 — CID 90464053

IUPAC2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OCC1CCCO1)C(c1ccc(O)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C29H32N2O5/c1-30(2)21-8-10-22(11-9-21)31-28(33)16-20-15-26(34-3)27(36-18-24-5-4-14-35-24)17-25(20)29(31)19-6-12-23(32)13-7-19/h6-13,15,17,24,29,32H,4-5,14,16,18H2,1-3H3
InChIKeyYVUZSRREJWLWCM-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.70
Rot. Bonds7

About 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one

2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one (PubChem CID 90464053) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
PubChem CID90464053
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Name2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one
SMILESCOc1cc2c(cc1OCC1CCCO1)C(c1ccc(O)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2
InChIInChI=1S/C29H32N2O5/c1-30(2)21-8-10-22(11-9-21)31-28(33)16-20-15-26(34-3)27(36-18-24-5-4-14-35-24)17-25(20)29(31)19-6-12-23(32)13-7-19/h6-13,15,17,24,29,32H,4-5,14,16,18H2,1-3H3
InChIKeyYVUZSRREJWLWCM-UHFFFAOYSA-N
XLogP4.70
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one (CID 90464053) is 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one is COc1cc2c(cc1OCC1CCCO1)C(c1ccc(O)cc1)N(c1ccc(N(C)C)cc1)C(=O)C2.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
The InChIKey is YVUZSRREJWLWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-30(2)21-8-10-22(11-9-21)31-28(33)16-20-15-26(34-3)27(36-18-24-5-4-14-35-24)17-25(20)29(31)19-6-12-23(32)13-7-19/h6-13,15,17,24,29,32H,4-5,14,16,18H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one?
2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one has a molecular weight of 488.58 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-1-(4-hydroxyphenyl)-6-methoxy-7-(oxolan-2-ylmethoxy)-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 90464053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).