1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane

C24H35N5O — CID 123957128

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
SMILESCC.Cc1cc(N2CCCN(CC(=O)N3CCCc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C22H29N5O.C2H6/c1-17-15-21(24-18(2)23-17)26-11-6-10-25(13-14-26)16-22(28)27-12-5-8-19-7-3-4-9-20(19)27;1-2/h3-4,7,9,15H,5-6,8,10-14,16H2,1-2H3;1-2H3
InChIKeyGRNFCDXLRJHBDI-UHFFFAOYSA-N
MW409.58 g/mol
LogP3.61
Rot. Bonds3

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane (PubChem CID 123957128) has the molecular formula C24H35N5O and a molecular weight of 409.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
PubChem CID123957128
Molecular FormulaC24H35N5O
Molecular Weight409.58 g/mol
Exact Mass409.28
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
SMILESCC.Cc1cc(N2CCCN(CC(=O)N3CCCc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C22H29N5O.C2H6/c1-17-15-21(24-18(2)23-17)26-11-6-10-25(13-14-26)16-22(28)27-12-5-8-19-7-3-4-9-20(19)27;1-2/h3-4,7,9,15H,5-6,8,10-14,16H2,1-2H3;1-2H3
InChIKeyGRNFCDXLRJHBDI-UHFFFAOYSA-N
XLogP3.61
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.58
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 58266958
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 858988
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 78789991
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 9288459
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1443725
1-(2,3-dihydroindol-1-yl)-2-[[1-(2,6-dimethylpyrimidin-4-yl)azetidin-3-yl]-methylamino]ethanone
CID 171704576
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2-ethoxyphenyl)piperazin-1-yl]ethanone
CID 8703661
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(5-hydroxypentyl)piperazin-1-yl]ethanone
CID 111496396
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 133321313
6-[4-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 122053084

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane (CID 123957128) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane is CC.Cc1cc(N2CCCN(CC(=O)N3CCCc4ccccc43)CC2)nc(C)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane?
The InChIKey is GRNFCDXLRJHBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O.C2H6/c1-17-15-21(24-18(2)23-17)26-11-6-10-25(13-14-26)16-22(28)27-12-5-8-19-7-3-4-9-20(19)27;1-2/h3-4,7,9,15H,5-6,8,10-14,16H2,1-2H3;1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane has a molecular weight of 409.58 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane is sourced from PubChem (CID 123957128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).