5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid

C15H17Cl2N3O3 — CID 154908704

IUPAC5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid
SMILESCN1CCC(Cn2cnc3c(Cl)ccc(Cl)c3c2=O)C1.O=CO
InChIInChI=1S/C14H15Cl2N3O.CH2O2/c1-18-5-4-9(6-18)7-19-8-17-13-11(16)3-2-10(15)12(13)14(19)20;2-1-3/h2-3,8-9H,4-7H2,1H3;1H,(H,2,3)
InChIKeyGRUZULLEVSCQID-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.36
Rot. Bonds2

About 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid

5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid (PubChem CID 154908704) has the molecular formula C15H17Cl2N3O3 and a molecular weight of 358.23 g/mol. Its IUPAC name is 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid.

Molecular Properties

Compound Name5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid
PubChem CID154908704
Molecular FormulaC15H17Cl2N3O3
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid
SMILESCN1CCC(Cn2cnc3c(Cl)ccc(Cl)c3c2=O)C1.O=CO
InChIInChI=1S/C14H15Cl2N3O.CH2O2/c1-18-5-4-9(6-18)7-19-8-17-13-11(16)3-2-10(15)12(13)14(19)20;2-1-3/h2-3,8-9H,4-7H2,1H3;1H,(H,2,3)
InChIKeyGRUZULLEVSCQID-UHFFFAOYSA-N
XLogP2.36
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid?
The IUPAC name of 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid (CID 154908704) is 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid.
What is the SMILES notation for 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid?
The canonical SMILES for 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid is CN1CCC(Cn2cnc3c(Cl)ccc(Cl)c3c2=O)C1.O=CO.
What is the InChIKey of 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid?
The InChIKey is GRUZULLEVSCQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2N3O.CH2O2/c1-18-5-4-9(6-18)7-19-8-17-13-11(16)3-2-10(15)12(13)14(19)20;2-1-3/h2-3,8-9H,4-7H2,1H3;1H,(H,2,3).
What are the key properties of 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid?
5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid has a molecular weight of 358.23 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-3-[(1-methylpyrrolidin-3-yl)methyl]quinazolin-4-one;formic acid is sourced from PubChem (CID 154908704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).