1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C24H31N5O — CID 57420853

IUPAC1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H31N5O/c30-24(29-11-9-28(10-12-29)23-3-1-2-4-23)17-27-8-7-20-13-19(5-6-21(20)16-27)22-14-25-18-26-15-22/h5-6,13-15,18,23H,1-4,7-12,16-17H2
InChIKeyICUWYJXOZFOSKP-UHFFFAOYSA-N
MW405.55 g/mol
LogP2.59
Rot. Bonds4

About 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 57420853) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID57420853
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1CCN(C2CCCC2)CC1
InChIInChI=1S/C24H31N5O/c30-24(29-11-9-28(10-12-29)23-3-1-2-4-23)17-27-8-7-20-13-19(5-6-21(20)16-27)22-14-25-18-26-15-22/h5-6,13-15,18,23H,1-4,7-12,16-17H2
InChIKeyICUWYJXOZFOSKP-UHFFFAOYSA-N
XLogP2.59
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 57420853) is 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(CN1CCc2cc(-c3cncnc3)ccc2C1)N1CCN(C2CCCC2)CC1.
What is the InChIKey of 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ICUWYJXOZFOSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c30-24(29-11-9-28(10-12-29)23-3-1-2-4-23)17-27-8-7-20-13-19(5-6-21(20)16-27)22-14-25-18-26-15-22/h5-6,13-15,18,23H,1-4,7-12,16-17H2.
What are the key properties of 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 405.55 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclopentylpiperazin-1-yl)-2-(6-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 57420853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).