2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

C27H29NO4 — CID 142624527

IUPAC2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)C.O=C(O)c1cn2c(cc1=O)-c1cc(-c3ccccc3)c3c(c1CC2)CCO3
InChIInChI=1S/C22H17NO4.C5H12/c24-20-11-19-17-10-16(13-4-2-1-3-5-13)21-15(7-9-27-21)14(17)6-8-23(19)12-18(20)22(25)26;1-5(2,3)4/h1-5,10-12H,6-9H2,(H,25,26);1-4H3
InChIKeyDZFQPJIHLBQNPW-UHFFFAOYSA-N
MW431.53 g/mol
LogP5.42
Rot. Bonds2

About 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid

2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (PubChem CID 142624527) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
PubChem CID142624527
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid
SMILESCC(C)(C)C.O=C(O)c1cn2c(cc1=O)-c1cc(-c3ccccc3)c3c(c1CC2)CCO3
InChIInChI=1S/C22H17NO4.C5H12/c24-20-11-19-17-10-16(13-4-2-1-3-5-13)21-15(7-9-27-21)14(17)6-8-23(19)12-18(20)22(25)26;1-5(2,3)4/h1-5,10-12H,6-9H2,(H,25,26);1-4H3
InChIKeyDZFQPJIHLBQNPW-UHFFFAOYSA-N
XLogP5.42
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.53
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The IUPAC name of 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid (CID 142624527) is 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid.
What is the SMILES notation for 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The canonical SMILES for 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is CC(C)(C)C.O=C(O)c1cn2c(cc1=O)-c1cc(-c3ccccc3)c3c(c1CC2)CCO3.
What is the InChIKey of 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
The InChIKey is DZFQPJIHLBQNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4.C5H12/c24-20-11-19-17-10-16(13-4-2-1-3-5-13)21-15(7-9-27-21)14(17)6-8-23(19)12-18(20)22(25)26;1-5(2,3)4/h1-5,10-12H,6-9H2,(H,25,26);1-4H3.
What are the key properties of 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid?
2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid has a molecular weight of 431.53 g/mol, XLogP of 5.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;9-oxo-12-phenyl-2,3,4,5-tetrahydro-[1]benzofuro[5,4-a]quinolizine-8-carboxylic acid is sourced from PubChem (CID 142624527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).