N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

C25H31N5O5 — CID 22334131

IUPACN-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H31N5O5/c1-5-29(6-2)14-13-26-22(31)16-27-24(32)23-18-9-7-8-10-19(18)25(33)30(28-23)17-11-12-20(34-3)21(15-17)35-4/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyZWCNTCIVLQELQQ-UHFFFAOYSA-N
MW481.55 g/mol
LogP1.59
Rot. Bonds11

About N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 22334131) has the molecular formula C25H31N5O5 and a molecular weight of 481.55 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID22334131
Molecular FormulaC25H31N5O5
Molecular Weight481.55 g/mol
Exact Mass481.23
IUPAC NameN-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12
InChIInChI=1S/C25H31N5O5/c1-5-29(6-2)14-13-26-22(31)16-27-24(32)23-18-9-7-8-10-19(18)25(33)30(28-23)17-11-12-20(34-3)21(15-17)35-4/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,26,31)(H,27,32)
InChIKeyZWCNTCIVLQELQQ-UHFFFAOYSA-N
XLogP1.59
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 22334131) is N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is CCN(CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc12.
What is the InChIKey of N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is ZWCNTCIVLQELQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5/c1-5-29(6-2)14-13-26-22(31)16-27-24(32)23-18-9-7-8-10-19(18)25(33)30(28-23)17-11-12-20(34-3)21(15-17)35-4/h7-12,15H,5-6,13-14,16H2,1-4H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 481.55 g/mol, XLogP of 1.59, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylamino)ethylamino]-2-oxoethyl]-3-(3,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 22334131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).