5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

C27H31N3O6 — CID 40854326

IUPAC5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H31N3O6/c1-4-16(3)24(27(34)28-11-10-17-6-8-18(31)9-7-17)29-26(33)20-14-30(5-2)21-13-23-22(35-15-36-23)12-19(21)25(20)32/h6-9,12-14,16,24,31H,4-5,10-11,15H2,1-3H3,(H,28,34)(H,29,33)/t16-,24-/m0/s1
InChIKeyDGOHQDPXUVXKBO-FYSMJZIKSA-N
MW493.56 g/mol
LogP2.96
Rot. Bonds9

About 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide (PubChem CID 40854326) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
PubChem CID40854326
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Name5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
SMILESCC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H31N3O6/c1-4-16(3)24(27(34)28-11-10-17-6-8-18(31)9-7-17)29-26(33)20-14-30(5-2)21-13-23-22(35-15-36-23)12-19(21)25(20)32/h6-9,12-14,16,24,31H,4-5,10-11,15H2,1-3H3,(H,28,34)(H,29,33)/t16-,24-/m0/s1
InChIKeyDGOHQDPXUVXKBO-FYSMJZIKSA-N
XLogP2.96
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide with MolForge

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Related Compounds

methyl 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
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
methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
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
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
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
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
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
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
methyl 1-[2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-4-methylsulfanylbutanoyl]piperidine-4-carboxylate
CID 73257046
cyclohexylmethyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 143573658

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The IUPAC name of 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide (CID 40854326) is 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The canonical SMILES for 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide is CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCc1ccc(O)cc1.
What is the InChIKey of 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The InChIKey is DGOHQDPXUVXKBO-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-4-16(3)24(27(34)28-11-10-17-6-8-18(31)9-7-17)29-26(33)20-14-30(5-2)21-13-23-22(35-15-36-23)12-19(21)25(20)32/h6-9,12-14,16,24,31H,4-5,10-11,15H2,1-3H3,(H,28,34)(H,29,33)/t16-,24-/m0/s1.
What are the key properties of 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide has a molecular weight of 493.56 g/mol, XLogP of 2.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(2S,3S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide is sourced from PubChem (CID 40854326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).