propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate

C25H30N2O5 — CID 56567629

IUPACpropan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H30N2O5/c1-14(2)32-22(29)11-19(16-8-6-15(3)7-9-16)26-23(30)18-10-17-20(27-24(18)31)12-25(4,5)13-21(17)28/h6-10,14,19H,11-13H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyBJTXDDGKPWTOSM-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.65
Rot. Bonds6

About propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate

propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate (PubChem CID 56567629) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
PubChem CID56567629
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Namepropan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1
InChIInChI=1S/C25H30N2O5/c1-14(2)32-22(29)11-19(16-8-6-15(3)7-9-16)26-23(30)18-10-17-20(27-24(18)31)12-25(4,5)13-21(17)28/h6-10,14,19H,11-13H2,1-5H3,(H,26,30)(H,27,31)
InChIKeyBJTXDDGKPWTOSM-UHFFFAOYSA-N
XLogP3.65
TPSA105.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate (CID 56567629) is propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)c2cc3c([nH]c2=O)CC(C)(C)CC3=O)cc1.
What is the InChIKey of propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
The InChIKey is BJTXDDGKPWTOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-14(2)32-22(29)11-19(16-8-6-15(3)7-9-16)26-23(30)18-10-17-20(27-24(18)31)12-25(4,5)13-21(17)28/h6-10,14,19H,11-13H2,1-5H3,(H,26,30)(H,27,31).
What are the key properties of propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate?
propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate has a molecular weight of 438.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(7,7-dimethyl-2,5-dioxo-6,8-dihydro-1H-quinoline-3-carbonyl)amino]-3-(4-methylphenyl)propanoate is sourced from PubChem (CID 56567629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).