4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid

C25H29N3O7 — CID 66746126

IUPAC4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
SMILESCOc1ccc(C(=O)N[C@@H](C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)cc1OCCCO
InChIInChI=1S/C25H29N3O7/c1-14(27-24(30)16-8-9-18(33-3)20(12-16)34-11-5-10-29)13-35-19-7-4-6-17-22(19)23(26)21(25(31)32)15(2)28-17/h4,6-9,12,14,29H,5,10-11,13H2,1-3H3,(H2,26,28)(H,27,30)(H,31,32)/t14-/m0/s1
InChIKeyZHVCQMQJTIDTQD-AWEZNQCLSA-N
MW483.52 g/mol
LogP2.79
Rot. Bonds11

About 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 66746126) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID66746126
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
SMILESCOc1ccc(C(=O)N[C@@H](C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)cc1OCCCO
InChIInChI=1S/C25H29N3O7/c1-14(27-24(30)16-8-9-18(33-3)20(12-16)34-11-5-10-29)13-35-19-7-4-6-17-22(19)23(26)21(25(31)32)15(2)28-17/h4,6-9,12,14,29H,5,10-11,13H2,1-3H3,(H2,26,28)(H,27,30)(H,31,32)/t14-/m0/s1
InChIKeyZHVCQMQJTIDTQD-AWEZNQCLSA-N
XLogP2.79
TPSA153.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid with MolForge

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Related Compounds

4-amino-5-[2-[[3-hydroxy-4-(3-hydroxypropoxy)benzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid
CID 139421887
4-amino-5-[2-[(3-hydroxybenzoyl)amino]propoxy]-2-methylquinoline-3-carboxylic acid
CID 54588550
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 58460441
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]-3-butoxy-4-methoxybenzamide;carbon dioxide
CID 123835407
4-amino-5-[2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)propoxy]-2-methylquinoline-3-carboxylic acid
CID 54588105
4-amino-5-methoxy-2-methylquinoline-3-carboxylic acid
CID 54588453
4-amino-5-[2-[(3,5-dihydroxybenzoyl)amino]butoxy]-2-methylquinoline-3-carboxylic acid
CID 54588194
4-amino-5-[4-[[4-(2-hydroxyethoxy)-3-methoxybenzoyl]amino]-4-methylpentyl]-2-methylquinoline-3-carboxylic acid
CID 139421954
4-amino-2-methyl-5-[2-[(2-methyloxolane-3-carbonyl)amino]propoxy]quinoline-3-carboxylic acid
CID 175051022
4-amino-2-methyl-5-(2-propylpentoxy)quinoline-3-carboxylic acid
CID 71815973
N-[1-(4-amino-2-methylquinolin-5-yl)oxypropan-2-yl]benzamide
CID 58460351
4-amino-5-[2-[(3-methoxybenzoyl)amino]-2-methylpropoxy]-2-methylquinoline-3-carboxylic acid
CID 54588746

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid (CID 66746126) is 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid is COc1ccc(C(=O)N[C@@H](C)COc2cccc3nc(C)c(C(=O)O)c(N)c23)cc1OCCCO.
What is the InChIKey of 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is ZHVCQMQJTIDTQD-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-14(27-24(30)16-8-9-18(33-3)20(12-16)34-11-5-10-29)13-35-19-7-4-6-17-22(19)23(26)21(25(31)32)15(2)28-17/h4,6-9,12,14,29H,5,10-11,13H2,1-3H3,(H2,26,28)(H,27,30)(H,31,32)/t14-/m0/s1.
What are the key properties of 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 483.52 g/mol, XLogP of 2.79, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(2S)-2-[[3-(3-hydroxypropoxy)-4-methoxybenzoyl]amino]propoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 66746126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).