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

C27H33N3O7 — CID 56833187

IUPAC4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
SMILESCOc1cc(C(=O)NC(COc2cccc3nc(C)c(C(=O)O)c(N)c23)C(C)C)ccc1OCCCO
InChIInChI=1S/C27H33N3O7/c1-15(2)19(30-26(32)17-9-10-20(22(13-17)35-4)36-12-6-11-31)14-37-21-8-5-7-18-24(21)25(28)23(27(33)34)16(3)29-18/h5,7-10,13,15,19,31H,6,11-12,14H2,1-4H3,(H2,28,29)(H,30,32)(H,33,34)
InChIKeyVGLNHXBBTSSAIU-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.43
Rot. Bonds12

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

4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 56833187) has the molecular formula C27H33N3O7 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID56833187
Molecular FormulaC27H33N3O7
Molecular Weight511.58 g/mol
Exact Mass511.23
IUPAC Name4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid
SMILESCOc1cc(C(=O)NC(COc2cccc3nc(C)c(C(=O)O)c(N)c23)C(C)C)ccc1OCCCO
InChIInChI=1S/C27H33N3O7/c1-15(2)19(30-26(32)17-9-10-20(22(13-17)35-4)36-12-6-11-31)14-37-21-8-5-7-18-24(21)25(28)23(27(33)34)16(3)29-18/h5,7-10,13,15,19,31H,6,11-12,14H2,1-4H3,(H2,28,29)(H,30,32)(H,33,34)
InChIKeyVGLNHXBBTSSAIU-UHFFFAOYSA-N
XLogP3.43
TPSA153.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid (CID 56833187) is 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid is COc1cc(C(=O)NC(COc2cccc3nc(C)c(C(=O)O)c(N)c23)C(C)C)ccc1OCCCO.
What is the InChIKey of 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is VGLNHXBBTSSAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O7/c1-15(2)19(30-26(32)17-9-10-20(22(13-17)35-4)36-12-6-11-31)14-37-21-8-5-7-18-24(21)25(28)23(27(33)34)16(3)29-18/h5,7-10,13,15,19,31H,6,11-12,14H2,1-4H3,(H2,28,29)(H,30,32)(H,33,34).
What are the key properties of 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 511.58 g/mol, XLogP of 3.43, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[2-[[4-(3-hydroxypropoxy)-3-methoxybenzoyl]amino]-3-methylbutoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 56833187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).