1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid

C28H34N2O7 — CID 21198015

IUPAC1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid
SMILESCc1ccc(OCCC(O)N2CCC(O)(c3cncc4ccccc34)CC2)cc1C.O=C(O)CC(=O)O
InChIInChI=1S/C25H30N2O3.C3H4O4/c1-18-7-8-21(15-19(18)2)30-14-9-24(28)27-12-10-25(29,11-13-27)23-17-26-16-20-5-3-4-6-22(20)23;4-2(5)1-3(6)7/h3-8,15-17,24,28-29H,9-14H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyBQQJOERNKSHKCD-UHFFFAOYSA-N
MW510.59 g/mol
LogP3.47
Rot. Bonds8

About 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid

1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid (PubChem CID 21198015) has the molecular formula C28H34N2O7 and a molecular weight of 510.59 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid
PubChem CID21198015
Molecular FormulaC28H34N2O7
Molecular Weight510.59 g/mol
Exact Mass510.24
IUPAC Name1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid
SMILESCc1ccc(OCCC(O)N2CCC(O)(c3cncc4ccccc34)CC2)cc1C.O=C(O)CC(=O)O
InChIInChI=1S/C25H30N2O3.C3H4O4/c1-18-7-8-21(15-19(18)2)30-14-9-24(28)27-12-10-25(29,11-13-27)23-17-26-16-20-5-3-4-6-22(20)23;4-2(5)1-3(6)7/h3-8,15-17,24,28-29H,9-14H2,1-2H3;1H2,(H,4,5)(H,6,7)
InChIKeyBQQJOERNKSHKCD-UHFFFAOYSA-N
XLogP3.47
TPSA140.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid?
The IUPAC name of 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid (CID 21198015) is 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid.
What is the SMILES notation for 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid?
The canonical SMILES for 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid is Cc1ccc(OCCC(O)N2CCC(O)(c3cncc4ccccc34)CC2)cc1C.O=C(O)CC(=O)O.
What is the InChIKey of 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid?
The InChIKey is BQQJOERNKSHKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3.C3H4O4/c1-18-7-8-21(15-19(18)2)30-14-9-24(28)27-12-10-25(29,11-13-27)23-17-26-16-20-5-3-4-6-22(20)23;4-2(5)1-3(6)7/h3-8,15-17,24,28-29H,9-14H2,1-2H3;1H2,(H,4,5)(H,6,7).
What are the key properties of 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid?
1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid has a molecular weight of 510.59 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenoxy)-1-hydroxypropyl]-4-isoquinolin-4-ylpiperidin-4-ol;propanedioic acid is sourced from PubChem (CID 21198015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).