7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol

C24H33N3O3 — CID 135339905

IUPAC7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol
SMILESCOc1ccc(N2CCN(CCCOc3ccc4c(c3)C(O)N(C)CC4)CC2)cc1
InChIInChI=1S/C24H33N3O3/c1-25-12-10-19-4-7-22(18-23(19)24(25)28)30-17-3-11-26-13-15-27(16-14-26)20-5-8-21(29-2)9-6-20/h4-9,18,24,28H,3,10-17H2,1-2H3
InChIKeyHBRPFMWNEMEADU-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.77
Rot. Bonds7

About 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol

7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol (PubChem CID 135339905) has the molecular formula C24H33N3O3 and a molecular weight of 411.55 g/mol. Its IUPAC name is 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol.

Molecular Properties

Compound Name7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol
PubChem CID135339905
Molecular FormulaC24H33N3O3
Molecular Weight411.55 g/mol
Exact Mass411.25
IUPAC Name7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol
SMILESCOc1ccc(N2CCN(CCCOc3ccc4c(c3)C(O)N(C)CC4)CC2)cc1
InChIInChI=1S/C24H33N3O3/c1-25-12-10-19-4-7-22(18-23(19)24(25)28)30-17-3-11-26-13-15-27(16-14-26)20-5-8-21(29-2)9-6-20/h4-9,18,24,28H,3,10-17H2,1-2H3
InChIKeyHBRPFMWNEMEADU-UHFFFAOYSA-N
XLogP2.77
TPSA48.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
1-[3-(3-methoxyphenoxy)propyl]-4-phenylpiperazine
CID 3050368
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
CID 3070132
[4-[4-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]piperazin-1-yl]phenyl] acetate
CID 20532689
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25071067
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
4-[4-(4-methoxyphenyl)piperazin-1-yl]butanethioamide
CID 24693485
1-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]piperidine-2,6-diol;hydrochloride
CID 141019584
1-[4-(9H-fluoren-9-yl)butyl]-4-(4-methoxyphenyl)piperazine
CID 139945708
7-[3-[4-(4-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899489
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol?
The IUPAC name of 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol (CID 135339905) is 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol.
What is the SMILES notation for 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol?
The canonical SMILES for 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol is COc1ccc(N2CCN(CCCOc3ccc4c(c3)C(O)N(C)CC4)CC2)cc1.
What is the InChIKey of 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol?
The InChIKey is HBRPFMWNEMEADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O3/c1-25-12-10-19-4-7-22(18-23(19)24(25)28)30-17-3-11-26-13-15-27(16-14-26)20-5-8-21(29-2)9-6-20/h4-9,18,24,28H,3,10-17H2,1-2H3.
What are the key properties of 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol?
7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol has a molecular weight of 411.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol is sourced from PubChem (CID 135339905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).