1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

C22H28N4O2 — CID 76684825

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2cccnc2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c27-21(15-24-9-7-19-5-1-2-6-20(19)14-24)16-26-11-10-25(17-22(26)28)13-18-4-3-8-23-12-18/h1-6,8,12,21,27H,7,9-11,13-17H2
InChIKeyXWZYSTWBRZKRMI-UHFFFAOYSA-N
MW380.49 g/mol
LogP1.14
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one (PubChem CID 76684825) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
PubChem CID76684825
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one
SMILESO=C1CN(Cc2cccnc2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C22H28N4O2/c27-21(15-24-9-7-19-5-1-2-6-20(19)14-24)16-26-11-10-25(17-22(26)28)13-18-4-3-8-23-12-18/h1-6,8,12,21,27H,7,9-11,13-17H2
InChIKeyXWZYSTWBRZKRMI-UHFFFAOYSA-N
XLogP1.14
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one (CID 76684825) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one is O=C1CN(Cc2cccnc2)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
The InChIKey is XWZYSTWBRZKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c27-21(15-24-9-7-19-5-1-2-6-20(19)14-24)16-26-11-10-25(17-22(26)28)13-18-4-3-8-23-12-18/h1-6,8,12,21,27H,7,9-11,13-17H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one has a molecular weight of 380.49 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(pyridin-3-ylmethyl)piperazin-2-one is sourced from PubChem (CID 76684825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).