3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide

C22H22N2O4 — CID 110608974

IUPAC3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
SMILESCc1cc2cc(CNC(=O)CCc3ccc4c(c3)OCO4)c(=O)[nH]c2cc1C
InChIInChI=1S/C22H22N2O4/c1-13-7-16-10-17(22(26)24-18(16)8-14(13)2)11-23-21(25)6-4-15-3-5-19-20(9-15)28-12-27-19/h3,5,7-10H,4,6,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAATLVMNYNLOOGY-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.12
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide

3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide (PubChem CID 110608974) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
PubChem CID110608974
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
SMILESCc1cc2cc(CNC(=O)CCc3ccc4c(c3)OCO4)c(=O)[nH]c2cc1C
InChIInChI=1S/C22H22N2O4/c1-13-7-16-10-17(22(26)24-18(16)8-14(13)2)11-23-21(25)6-4-15-3-5-19-20(9-15)28-12-27-19/h3,5,7-10H,4,6,11-12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAATLVMNYNLOOGY-UHFFFAOYSA-N
XLogP3.12
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methyl-2-oxo-1H-quinolin-6-yl)acetamide
CID 110300545
3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 110331634
3-(1,3-benzodioxol-5-yl)-N-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]propanamide
CID 136665369
N-benzyl-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)propanamide
CID 110331627
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1458883
N-[(2-methylphenyl)methyl]-3-(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)propanamide
CID 110331375
methyl 4-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylamino]-4-oxobutanoate
CID 110662689
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783257
3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 110331644
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110608950
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324561

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide (CID 110608974) is 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide is Cc1cc2cc(CNC(=O)CCc3ccc4c(c3)OCO4)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide?
The InChIKey is AATLVMNYNLOOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-13-7-16-10-17(22(26)24-18(16)8-14(13)2)11-23-21(25)6-4-15-3-5-19-20(9-15)28-12-27-19/h3,5,7-10H,4,6,11-12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide?
3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide has a molecular weight of 378.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide is sourced from PubChem (CID 110608974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).