1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one

C25H33N5O3 — CID 76684525

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one
SMILESO=C1CN(c2cncc(N3CCOCC3)c2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H33N5O3/c31-24(17-27-6-5-20-3-1-2-4-21(20)16-27)18-30-8-7-29(19-25(30)32)23-13-22(14-26-15-23)28-9-11-33-12-10-28/h1-4,13-15,24,31H,5-12,16-19H2
InChIKeyVFLHMOPASHPIIX-UHFFFAOYSA-N
MW451.57 g/mol
LogP0.99
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one (PubChem CID 76684525) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one
PubChem CID76684525
Molecular FormulaC25H33N5O3
Molecular Weight451.57 g/mol
Exact Mass451.26
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one
SMILESO=C1CN(c2cncc(N3CCOCC3)c2)CCN1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C25H33N5O3/c31-24(17-27-6-5-20-3-1-2-4-21(20)16-27)18-30-8-7-29(19-25(30)32)23-13-22(14-26-15-23)28-9-11-33-12-10-28/h1-4,13-15,24,31H,5-12,16-19H2
InChIKeyVFLHMOPASHPIIX-UHFFFAOYSA-N
XLogP0.99
TPSA72.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one (CID 76684525) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one is O=C1CN(c2cncc(N3CCOCC3)c2)CCN1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one?
The InChIKey is VFLHMOPASHPIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3/c31-24(17-27-6-5-20-3-1-2-4-21(20)16-27)18-30-8-7-29(19-25(30)32)23-13-22(14-26-15-23)28-9-11-33-12-10-28/h1-4,13-15,24,31H,5-12,16-19H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one has a molecular weight of 451.57 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4-(5-morpholin-4-yl-3-pyridinyl)piperazin-2-one is sourced from PubChem (CID 76684525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).