N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid

C22H22N6O3 — CID 171338974

IUPACN-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid
SMILESCCC(=O)Nc1ccc(C)c2nc(-c3ccc(-c4nn[nH]n4)cc3)cc(C)c12.O=CO
InChIInChI=1S/C21H20N6O.CH2O2/c1-4-18(28)22-16-10-5-12(2)20-19(16)13(3)11-17(23-20)14-6-8-15(9-7-14)21-24-26-27-25-21;2-1-3/h5-11H,4H2,1-3H3,(H,22,28)(H,24,25,26,27);1H,(H,2,3)
InChIKeyPIESRCHBJGYGDE-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.75
Rot. Bonds4

About N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid

N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid (PubChem CID 171338974) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid.

Molecular Properties

Compound NameN-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid
PubChem CID171338974
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid
SMILESCCC(=O)Nc1ccc(C)c2nc(-c3ccc(-c4nn[nH]n4)cc3)cc(C)c12.O=CO
InChIInChI=1S/C21H20N6O.CH2O2/c1-4-18(28)22-16-10-5-12(2)20-19(16)13(3)11-17(23-20)14-6-8-15(9-7-14)21-24-26-27-25-21;2-1-3/h5-11H,4H2,1-3H3,(H,22,28)(H,24,25,26,27);1H,(H,2,3)
InChIKeyPIESRCHBJGYGDE-UHFFFAOYSA-N
XLogP3.75
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid?
The IUPAC name of N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid (CID 171338974) is N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid.
What is the SMILES notation for N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid?
The canonical SMILES for N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid is CCC(=O)Nc1ccc(C)c2nc(-c3ccc(-c4nn[nH]n4)cc3)cc(C)c12.O=CO.
What is the InChIKey of N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid?
The InChIKey is PIESRCHBJGYGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O.CH2O2/c1-4-18(28)22-16-10-5-12(2)20-19(16)13(3)11-17(23-20)14-6-8-15(9-7-14)21-24-26-27-25-21;2-1-3/h5-11H,4H2,1-3H3,(H,22,28)(H,24,25,26,27);1H,(H,2,3).
What are the key properties of N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid?
N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid has a molecular weight of 418.46 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,8-dimethyl-2-[4-(2H-tetrazol-5-yl)phenyl]quinolin-5-yl]propanamide;formic acid is sourced from PubChem (CID 171338974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).