methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate

C25H31N3O7S — CID 73257046

IUPACmethyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCn1cc(C(=O)NC(CCSC)C(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H31N3O7S/c1-4-27-13-17(22(29)16-11-20-21(12-19(16)27)35-14-34-20)23(30)26-18(7-10-36-3)24(31)28-8-5-15(6-9-28)25(32)33-2/h11-13,15,18H,4-10,14H2,1-3H3,(H,26,30)
InChIKeyFAYRULNZHRRHFL-UHFFFAOYSA-N
MW517.60 g/mol
LogP2.01
Rot. Bonds8

About methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate

methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate (PubChem CID 73257046) has the molecular formula C25H31N3O7S and a molecular weight of 517.60 g/mol. Its IUPAC name is methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
PubChem CID73257046
Molecular FormulaC25H31N3O7S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Namemethyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
SMILESCCn1cc(C(=O)NC(CCSC)C(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H31N3O7S/c1-4-27-13-17(22(29)16-11-20-21(12-19(16)27)35-14-34-20)23(30)26-18(7-10-36-3)24(31)28-8-5-15(6-9-28)25(32)33-2/h11-13,15,18H,4-10,14H2,1-3H3,(H,26,30)
InChIKeyFAYRULNZHRRHFL-UHFFFAOYSA-N
XLogP2.01
TPSA116.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-1-[3-(dimethylamino)propylamino]-4-methylsulfanyl-1-oxobutan-2-yl]-5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 124648410
5-ethyl-N-[4-methyl-1-(4-methylpiperazin-1-yl)-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401790
methyl 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 51523205
5-ethyl-N-[1-[(1-hydroxy-2-methylpropan-2-yl)amino]-1-oxopropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 73401839
5-ethyl-N-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 56737605
1-ethyl-6-fluoro-7-[4-[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)carbamothioyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 2970092
cyclohexylmethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 143573658
1-cyclopropyl-7-[4-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]acetyl]piperazin-1-yl]-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 122186965

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate (CID 73257046) is methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate is CCn1cc(C(=O)NC(CCSC)C(=O)N2CCC(C(=O)OC)CC2)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
The InChIKey is FAYRULNZHRRHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7S/c1-4-27-13-17(22(29)16-11-20-21(12-19(16)27)35-14-34-20)23(30)26-18(7-10-36-3)24(31)28-8-5-15(6-9-28)25(32)33-2/h11-13,15,18H,4-10,14H2,1-3H3,(H,26,30).
What are the key properties of methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate?
methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 73257046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).