3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide

C23H23N5O3 — CID 135690358

IUPAC3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-3-4-13-28-22(30)16-10-6-5-9-15(16)20(26-28)23(31)27(2)14-19-24-18-12-8-7-11-17(18)21(29)25-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,29)
InChIKeyHUCMDCMBAOIHBH-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.71
Rot. Bonds6

About 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide

3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide (PubChem CID 135690358) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound Name3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
PubChem CID135690358
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC Name3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
SMILESCCCCn1nc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O
InChIInChI=1S/C23H23N5O3/c1-3-4-13-28-22(30)16-10-6-5-9-15(16)20(26-28)23(31)27(2)14-19-24-18-12-8-7-11-17(18)21(29)25-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,29)
InChIKeyHUCMDCMBAOIHBH-UHFFFAOYSA-N
XLogP2.71
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
The IUPAC name of 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide (CID 135690358) is 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide.
What is the SMILES notation for 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
The canonical SMILES for 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide is CCCCn1nc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c2ccccc2c1=O.
What is the InChIKey of 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
The InChIKey is HUCMDCMBAOIHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-4-13-28-22(30)16-10-6-5-9-15(16)20(26-28)23(31)27(2)14-19-24-18-12-8-7-11-17(18)21(29)25-19/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,29).
What are the key properties of 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 135690358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).