N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

C25H32N4O3 — CID 4090835

IUPACN-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCN(CCC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H32N4O3/c1-4-15-28(16-5-2)17-9-14-26-24(30)23-21-12-6-7-13-22(21)25(31)29(27-23)19-10-8-11-20(18-19)32-3/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,26,30)
InChIKeyJENZXBHXHUFLAW-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.64
Rot. Bonds11

About N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 4090835) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID4090835
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC NameN-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCCN(CCC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H32N4O3/c1-4-15-28(16-5-2)17-9-14-26-24(30)23-21-12-6-7-13-22(21)25(31)29(27-23)19-10-8-11-20(18-19)32-3/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,26,30)
InChIKeyJENZXBHXHUFLAW-UHFFFAOYSA-N
XLogP3.64
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 4090835) is N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is CCCN(CCC)CCCNC(=O)c1nn(-c2cccc(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is JENZXBHXHUFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-15-28(16-5-2)17-9-14-26-24(30)23-21-12-6-7-13-22(21)25(31)29(27-23)19-10-8-11-20(18-19)32-3/h6-8,10-13,18H,4-5,9,14-17H2,1-3H3,(H,26,30).
What are the key properties of N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 3.64, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dipropylamino)propyl]-3-(3-methoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 4090835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).