N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide

C26H33N3O4 — CID 25444421

IUPACN-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N[C@H](c2ccc(OCC)c(OCC)c2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C26H33N3O4/c1-6-15-29-26(31)20-12-10-9-11-19(20)24(28-29)25(30)27-23(17(4)5)18-13-14-21(32-7-2)22(16-18)33-8-3/h9-14,16-17,23H,6-8,15H2,1-5H3,(H,27,30)/t23-/m0/s1
InChIKeyIBGDZWCPOXVJNG-QHCPKHFHSA-N
MW451.57 g/mol
LogP4.73
Rot. Bonds10

About N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide

N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide (PubChem CID 25444421) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide
PubChem CID25444421
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC NameN-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide
SMILESCCCn1nc(C(=O)N[C@H](c2ccc(OCC)c(OCC)c2)C(C)C)c2ccccc2c1=O
InChIInChI=1S/C26H33N3O4/c1-6-15-29-26(31)20-12-10-9-11-19(20)24(28-29)25(30)27-23(17(4)5)18-13-14-21(32-7-2)22(16-18)33-8-3/h9-14,16-17,23H,6-8,15H2,1-5H3,(H,27,30)/t23-/m0/s1
InChIKeyIBGDZWCPOXVJNG-QHCPKHFHSA-N
XLogP4.73
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide (CID 25444421) is N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide is CCCn1nc(C(=O)N[C@H](c2ccc(OCC)c(OCC)c2)C(C)C)c2ccccc2c1=O.
What is the InChIKey of N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide?
The InChIKey is IBGDZWCPOXVJNG-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-6-15-29-26(31)20-12-10-9-11-19(20)24(28-29)25(30)27-23(17(4)5)18-13-14-21(32-7-2)22(16-18)33-8-3/h9-14,16-17,23H,6-8,15H2,1-5H3,(H,27,30)/t23-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide?
N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-diethoxyphenyl)-2-methylpropyl]-4-oxo-3-propylphthalazine-1-carboxamide is sourced from PubChem (CID 25444421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).