6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one

C21H29N3O3 — CID 110803968

IUPAC6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(=O)N3CCN(C(=O)CC(C)(C)C)CC3)ccc21
InChIInChI=1S/C21H29N3O3/c1-21(2,3)14-19(26)23-9-11-24(12-10-23)20(27)16-5-7-17-15(13-16)6-8-18(25)22(17)4/h5,7,13H,6,8-12,14H2,1-4H3
InChIKeyLJOSGBZEDIUWLQ-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.32
Rot. Bonds2

About 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one

6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one (PubChem CID 110803968) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
PubChem CID110803968
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
SMILESCN1C(=O)CCc2cc(C(=O)N3CCN(C(=O)CC(C)(C)C)CC3)ccc21
InChIInChI=1S/C21H29N3O3/c1-21(2,3)14-19(26)23-9-11-24(12-10-23)20(27)16-5-7-17-15(13-16)6-8-18(25)22(17)4/h5,7,13H,6,8-12,14H2,1-4H3
InChIKeyLJOSGBZEDIUWLQ-UHFFFAOYSA-N
XLogP2.32
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one with MolForge

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Related Compounds

N-tert-butyl-4-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)piperazine-1-carboxamide
CID 110812477
6-[4-(2,2-dimethylpropanoyl)-1,4-diazepane-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110807340
1-methyl-6-(piperidine-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 52986183
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110801759
1-methyl-6-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-3,4-dihydroquinolin-2-one
CID 110383937
1-methyl-6-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)-3,4-dihydroquinolin-2-one
CID 110809890
4-(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812476
6-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-1-methyl-3,4-dihydroquinolin-2-one
CID 110640755
1-methyl-5-(4-pentanoyl-1,4-diazepane-1-carbonyl)-3H-indol-2-one
CID 110806698
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-3H-indol-2-one
CID 110804490
3-bromo-1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)propane-1,2-dione
CID 116822726
1-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)butane-1,3-dione
CID 82294637

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one (CID 110803968) is 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one is CN1C(=O)CCc2cc(C(=O)N3CCN(C(=O)CC(C)(C)C)CC3)ccc21.
What is the InChIKey of 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one?
The InChIKey is LJOSGBZEDIUWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-21(2,3)14-19(26)23-9-11-24(12-10-23)20(27)16-5-7-17-15(13-16)6-8-18(25)22(17)4/h5,7,13H,6,8-12,14H2,1-4H3.
What are the key properties of 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one?
6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one has a molecular weight of 371.48 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3,3-dimethylbutanoyl)piperazine-1-carbonyl]-1-methyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 110803968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).