1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one

C22H32N6O — CID 126895890

IUPAC1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one
SMILESCN(C)c1ncnc2ccc(N3CCN(CCN4CCCCCC4=O)CC3)cc12
InChIInChI=1S/C22H32N6O/c1-25(2)22-19-16-18(7-8-20(19)23-17-24-22)27-13-10-26(11-14-27)12-15-28-9-5-3-4-6-21(28)29/h7-8,16-17H,3-6,9-15H2,1-2H3
InChIKeyJUBUVJHKAPHQOY-UHFFFAOYSA-N
MW396.54 g/mol
LogP2.22
Rot. Bonds5

About 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one

1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one (PubChem CID 126895890) has the molecular formula C22H32N6O and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one.

Molecular Properties

Compound Name1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one
PubChem CID126895890
Molecular FormulaC22H32N6O
Molecular Weight396.54 g/mol
Exact Mass396.26
IUPAC Name1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one
SMILESCN(C)c1ncnc2ccc(N3CCN(CCN4CCCCCC4=O)CC3)cc12
InChIInChI=1S/C22H32N6O/c1-25(2)22-19-16-18(7-8-20(19)23-17-24-22)27-13-10-26(11-14-27)12-15-28-9-5-3-4-6-21(28)29/h7-8,16-17H,3-6,9-15H2,1-2H3
InChIKeyJUBUVJHKAPHQOY-UHFFFAOYSA-N
XLogP2.22
TPSA55.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one with MolForge

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Related Compounds

1-[2-[4-(4-pyrrolidin-1-ylquinazolin-6-yl)piperazin-1-yl]ethyl]pyrrolidin-2-one
CID 126896197
N,N-dimethyl-6-[4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]quinazolin-4-amine
CID 126895886
7-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]azepan-2-one
CID 126895768
N,N-dimethyl-6-[4-[2-(4-methylpyrazol-1-yl)ethyl]piperazin-1-yl]quinazolin-4-amine
CID 126895875
N,N-dimethyl-6-[4-[(1-methylpiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-amine
CID 126895716
4-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]-2-methylpyridazin-3-one
CID 126895783
6-[4-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)piperazin-1-yl]-N,N-dimethylquinazolin-4-amine
CID 126895778
1-[2-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 126895881
N,N-dimethyl-6-[4-[(5-methyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-amine
CID 126895844
6-[4-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-N,N-dimethylquinazolin-4-amine
CID 126895937
3-[[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]methyl]-N,N-dimethyl-1,2,4-thiadiazol-5-amine
CID 126895764
3-cyclopentyl-7-[4-[2-(2-oxopiperidin-1-yl)ethyl]piperazin-1-yl]quinazolin-4-one
CID 126898464

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one?
The IUPAC name of 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one (CID 126895890) is 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one.
What is the SMILES notation for 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one?
The canonical SMILES for 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one is CN(C)c1ncnc2ccc(N3CCN(CCN4CCCCCC4=O)CC3)cc12.
What is the InChIKey of 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one?
The InChIKey is JUBUVJHKAPHQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O/c1-25(2)22-19-16-18(7-8-20(19)23-17-24-22)27-13-10-26(11-14-27)12-15-28-9-5-3-4-6-21(28)29/h7-8,16-17H,3-6,9-15H2,1-2H3.
What are the key properties of 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one?
1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one has a molecular weight of 396.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[4-(dimethylamino)quinazolin-6-yl]piperazin-1-yl]ethyl]azepan-2-one is sourced from PubChem (CID 126895890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).