4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid

C19H24IN3O4 — CID 147635598

IUPAC4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)C(=O)NCC(C)I)c2c(N)c1C(=O)O
InChIInChI=1S/C19H24IN3O4/c1-10(20)8-22-18(26)19(3,4)9-27-13-7-5-6-12-15(13)16(21)14(17(24)25)11(2)23-12/h5-7,10H,8-9H2,1-4H3,(H2,21,23)(H,22,26)(H,24,25)
InChIKeyGGOPEFDHZRXDKD-UHFFFAOYSA-N
MW485.32 g/mol
LogP3.17
Rot. Bonds7

About 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid

4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid (PubChem CID 147635598) has the molecular formula C19H24IN3O4 and a molecular weight of 485.32 g/mol. Its IUPAC name is 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
PubChem CID147635598
Molecular FormulaC19H24IN3O4
Molecular Weight485.32 g/mol
Exact Mass485.08
IUPAC Name4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OCC(C)(C)C(=O)NCC(C)I)c2c(N)c1C(=O)O
InChIInChI=1S/C19H24IN3O4/c1-10(20)8-22-18(26)19(3,4)9-27-13-7-5-6-12-15(13)16(21)14(17(24)25)11(2)23-12/h5-7,10H,8-9H2,1-4H3,(H2,21,23)(H,22,26)(H,24,25)
InChIKeyGGOPEFDHZRXDKD-UHFFFAOYSA-N
XLogP3.17
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid (CID 147635598) is 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OCC(C)(C)C(=O)NCC(C)I)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?
The InChIKey is GGOPEFDHZRXDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN3O4/c1-10(20)8-22-18(26)19(3,4)9-27-13-7-5-6-12-15(13)16(21)14(17(24)25)11(2)23-12/h5-7,10H,8-9H2,1-4H3,(H2,21,23)(H,22,26)(H,24,25).
What are the key properties of 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid?
4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid has a molecular weight of 485.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[3-(2-iodopropylamino)-2,2-dimethyl-3-oxopropoxy]-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 147635598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).