2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C19H18N4O3 — CID 175795055

IUPAC2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)C#CC1NCC2CCC1(c1ncnc3ccccc13)N2C(=O)O
InChIInChI=1S/C19H18N4O3/c1-12(24)6-7-16-19(9-8-13(10-20-16)23(19)18(25)26)17-14-4-2-3-5-15(14)21-11-22-17/h2-5,11,13,16,20H,8-10H2,1H3,(H,25,26)
InChIKeyJDGMOTADRQQRLO-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.53
Rot. Bonds1

About 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 175795055) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID175795055
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(=O)C#CC1NCC2CCC1(c1ncnc3ccccc13)N2C(=O)O
InChIInChI=1S/C19H18N4O3/c1-12(24)6-7-16-19(9-8-13(10-20-16)23(19)18(25)26)17-14-4-2-3-5-15(14)21-11-22-17/h2-5,11,13,16,20H,8-10H2,1H3,(H,25,26)
InChIKeyJDGMOTADRQQRLO-UHFFFAOYSA-N
XLogP1.53
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 175795055) is 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CC(=O)C#CC1NCC2CCC1(c1ncnc3ccccc13)N2C(=O)O.
What is the InChIKey of 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is JDGMOTADRQQRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12(24)6-7-16-19(9-8-13(10-20-16)23(19)18(25)26)17-14-4-2-3-5-15(14)21-11-22-17/h2-5,11,13,16,20H,8-10H2,1H3,(H,25,26).
What are the key properties of 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?
2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobut-1-ynyl)-1-quinazolin-4-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 175795055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).