N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

C29H28ClN5O5 — CID 24789646

IUPACN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C29H28ClN5O5/c1-39-21-10-11-24(25(17-21)40-2)35-29(38)23-9-4-3-8-22(23)27(32-35)28(37)31-18-26(36)34-14-12-33(13-15-34)20-7-5-6-19(30)16-20/h3-11,16-17H,12-15,18H2,1-2H3,(H,31,37)
InChIKeySWMROFPDELSDBZ-UHFFFAOYSA-N
MW562.03 g/mol
LogP3.13
Rot. Bonds7

About N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide

N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 24789646) has the molecular formula C29H28ClN5O5 and a molecular weight of 562.03 g/mol. Its IUPAC name is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
PubChem CID24789646
Molecular FormulaC29H28ClN5O5
Molecular Weight562.03 g/mol
Exact Mass561.18
IUPAC NameN-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1
InChIInChI=1S/C29H28ClN5O5/c1-39-21-10-11-24(25(17-21)40-2)35-29(38)23-9-4-3-8-22(23)27(32-35)28(37)31-18-26(36)34-14-12-33(13-15-34)20-7-5-6-19(30)16-20/h3-11,16-17H,12-15,18H2,1-2H3,(H,31,37)
InChIKeySWMROFPDELSDBZ-UHFFFAOYSA-N
XLogP3.13
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.03
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide (CID 24789646) is N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is COc1ccc(-n2nc(C(=O)NCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c3ccccc3c2=O)c(OC)c1.
What is the InChIKey of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
The InChIKey is SWMROFPDELSDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O5/c1-39-21-10-11-24(25(17-21)40-2)35-29(38)23-9-4-3-8-22(23)27(32-35)28(37)31-18-26(36)34-14-12-33(13-15-34)20-7-5-6-19(30)16-20/h3-11,16-17H,12-15,18H2,1-2H3,(H,31,37).
What are the key properties of N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide?
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 562.03 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-(2,4-dimethoxyphenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 24789646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).