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

C23H23N5O3 — CID 135599214

IUPACN-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C23H23N5O3/c1-3-4-13-28(14-19-24-18-12-8-7-11-17(18)21(29)25-19)23(31)20-15-9-5-6-10-16(15)22(30)27(2)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,29)
InChIKeyAYUIXNHOQKTCID-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.61
Rot. Bonds6

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

N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide (PubChem CID 135599214) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
PubChem CID135599214
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide
SMILESCCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12
InChIInChI=1S/C23H23N5O3/c1-3-4-13-28(14-19-24-18-12-8-7-11-17(18)21(29)25-19)23(31)20-15-9-5-6-10-16(15)22(30)27(2)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,29)
InChIKeyAYUIXNHOQKTCID-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
The IUPAC name of N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide (CID 135599214) is N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide.
What is the SMILES notation for N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
The canonical SMILES for N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide is CCCCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1nn(C)c(=O)c2ccccc12.
What is the InChIKey of N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
The InChIKey is AYUIXNHOQKTCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-3-4-13-28(14-19-24-18-12-8-7-11-17(18)21(29)25-19)23(31)20-15-9-5-6-10-16(15)22(30)27(2)26-20/h5-12H,3-4,13-14H2,1-2H3,(H,24,25,29).
What are the key properties of N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide?
N-butyl-3-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 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-4-oxo-N-[(4-oxo-3H-quinazolin-2-yl)methyl]phthalazine-1-carboxamide is sourced from PubChem (CID 135599214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).