1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C24H33N5O2 — CID 99732254

IUPAC1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H33N5O2/c1-5-31-19-7-8-21-20(15-19)18(2)16-24(3,4)29(21)22(30)17-27-11-13-28(14-12-27)23-25-9-6-10-26-23/h6-10,15,18H,5,11-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyVYZVAVAXQNITGU-GOSISDBHSA-N
MW423.56 g/mol
LogP3.32
Rot. Bonds5

About 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 99732254) has the molecular formula C24H33N5O2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID99732254
Molecular FormulaC24H33N5O2
Molecular Weight423.56 g/mol
Exact Mass423.26
IUPAC Name1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C24H33N5O2/c1-5-31-19-7-8-21-20(15-19)18(2)16-24(3,4)29(21)22(30)17-27-11-13-28(14-12-27)23-25-9-6-10-26-23/h6-10,15,18H,5,11-14,16-17H2,1-4H3/t18-/m1/s1
InChIKeyVYZVAVAXQNITGU-GOSISDBHSA-N
XLogP3.32
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 99732254) is 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is VYZVAVAXQNITGU-GOSISDBHSA-N. The full InChI is InChI=1S/C24H33N5O2/c1-5-31-19-7-8-21-20(15-19)18(2)16-24(3,4)29(21)22(30)17-27-11-13-28(14-12-27)23-25-9-6-10-26-23/h6-10,15,18H,5,11-14,16-17H2,1-4H3/t18-/m1/s1.
What are the key properties of 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 423.56 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 99732254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).