5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

C25H27N3O6 — CID 51523205

IUPAC5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
SMILESCCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H27N3O6/c1-2-28-14-18(23(30)17-12-21-22(13-20(17)28)34-15-33-21)24(31)27-19(25(32)26-9-6-10-29)11-16-7-4-3-5-8-16/h3-5,7-8,12-14,19,29H,2,6,9-11,15H2,1H3,(H,26,32)(H,27,31)/t19-/m1/s1
InChIKeyVBMQAIDCTYNDRQ-LJQANCHMSA-N
MW465.51 g/mol
LogP1.59
Rot. Bonds9

About 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide

5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide (PubChem CID 51523205) has the molecular formula C25H27N3O6 and a molecular weight of 465.51 g/mol. Its IUPAC name is 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide.

Molecular Properties

Compound Name5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
PubChem CID51523205
Molecular FormulaC25H27N3O6
Molecular Weight465.51 g/mol
Exact Mass465.19
IUPAC Name5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
SMILESCCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3
InChIInChI=1S/C25H27N3O6/c1-2-28-14-18(23(30)17-12-21-22(13-20(17)28)34-15-33-21)24(31)27-19(25(32)26-9-6-10-29)11-16-7-4-3-5-8-16/h3-5,7-8,12-14,19,29H,2,6,9-11,15H2,1H3,(H,26,32)(H,27,31)/t19-/m1/s1
InChIKeyVBMQAIDCTYNDRQ-LJQANCHMSA-N
XLogP1.59
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide with MolForge

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Related Compounds

methyl (2S)-2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]-3-phenylpropanoate
CID 56698811
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-[1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide
CID 56737605
3-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoic acid
CID 8022644
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 2-[(5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carbonyl)amino]propanoate
CID 78595997
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
methyl 5-ethyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylate
CID 14852082
N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 30131932
5-octyl-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 142567545
N-benzyl-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxamide
CID 39850863
methyl 2-[(1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carbonyl)amino]-3-phenylpropanoate
CID 85081023

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The IUPAC name of 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) is 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide.
What is the SMILES notation for 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The canonical SMILES for 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide is CCn1cc(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCO)c(=O)c2cc3c(cc21)OCO3.
What is the InChIKey of 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
The InChIKey is VBMQAIDCTYNDRQ-LJQANCHMSA-N. The full InChI is InChI=1S/C25H27N3O6/c1-2-28-14-18(23(30)17-12-21-22(13-20(17)28)34-15-33-21)24(31)27-19(25(32)26-9-6-10-29)11-16-7-4-3-5-8-16/h3-5,7-8,12-14,19,29H,2,6,9-11,15H2,1H3,(H,26,32)(H,27,31)/t19-/m1/s1.
What are the key properties of 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide?
5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(2R)-1-(3-hydroxypropylamino)-1-oxo-3-phenylpropan-2-yl]-8-oxo-[1,3]dioxolo[4,5-g]quinoline-7-carboxamide is sourced from PubChem (CID 51523205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).