4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid

C18H24N4O5S — CID 69260341

IUPAC4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)NCCCOc1ccc2c(C3CCN(C(=O)O)CC3)ncnc2c1
InChIInChI=1S/C18H24N4O5S/c1-28(25,26)21-7-2-10-27-14-3-4-15-16(11-14)19-12-20-17(15)13-5-8-22(9-6-13)18(23)24/h3-4,11-13,21H,2,5-10H2,1H3,(H,23,24)
InChIKeyZXCYVAFFEDOVEB-UHFFFAOYSA-N
MW408.48 g/mol
LogP1.81
Rot. Bonds7

About 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid

4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid (PubChem CID 69260341) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
PubChem CID69260341
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC Name4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)NCCCOc1ccc2c(C3CCN(C(=O)O)CC3)ncnc2c1
InChIInChI=1S/C18H24N4O5S/c1-28(25,26)21-7-2-10-27-14-3-4-15-16(11-14)19-12-20-17(15)13-5-8-22(9-6-13)18(23)24/h3-4,11-13,21H,2,5-10H2,1H3,(H,23,24)
InChIKeyZXCYVAFFEDOVEB-UHFFFAOYSA-N
XLogP1.81
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid (CID 69260341) is 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid is CS(=O)(=O)NCCCOc1ccc2c(C3CCN(C(=O)O)CC3)ncnc2c1.
What is the InChIKey of 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is ZXCYVAFFEDOVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-28(25,26)21-7-2-10-27-14-3-4-15-16(11-14)19-12-20-17(15)13-5-8-22(9-6-13)18(23)24/h3-4,11-13,21H,2,5-10H2,1H3,(H,23,24).
What are the key properties of 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid?
4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 408.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[3-(methanesulfonamido)propoxy]quinazolin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 69260341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).