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

C23H31N5O2 — CID 99732244

IUPAC1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O2/c1-17-15-23(2,3)28(20-7-6-18(30-4)14-19(17)20)21(29)16-26-10-12-27(13-11-26)22-24-8-5-9-25-22/h5-9,14,17H,10-13,15-16H2,1-4H3/t17-/m1/s1
InChIKeyPTKZVOVYTQPIKW-QGZVFWFLSA-N
MW409.53 g/mol
LogP2.93
Rot. Bonds4

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

1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 99732244) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID99732244
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H31N5O2/c1-17-15-23(2,3)28(20-7-6-18(30-4)14-19(17)20)21(29)16-26-10-12-27(13-11-26)22-24-8-5-9-25-22/h5-9,14,17H,10-13,15-16H2,1-4H3/t17-/m1/s1
InChIKeyPTKZVOVYTQPIKW-QGZVFWFLSA-N
XLogP2.93
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R)-6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 99732254
2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 801345
1-(6-ethoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone;hydrochloride
CID 132952955
1-(6-fluoro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 91670616
1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 990878
1-(6-methoxy-2,2,4-trimethylquinolin-1-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone;hydrochloride
CID 132914391
N-(4-methoxyphenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 6465380
2-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)propanoic acid
CID 133219822
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41337436
(4R)-N-(4-chlorophenyl)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinoline-1-carboxamide
CID 6554401
N-[(6-methoxynaphthalen-2-yl)methyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595306
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 109004850

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 99732244) is 1-[(4R)-6-methoxy-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-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is PTKZVOVYTQPIKW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-17-15-23(2,3)28(20-7-6-18(30-4)14-19(17)20)21(29)16-26-10-12-27(13-11-26)22-24-8-5-9-25-22/h5-9,14,17H,10-13,15-16H2,1-4H3/t17-/m1/s1.
What are the key properties of 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 409.53 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 99732244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).