6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

C23H25Cl2N5O3 — CID 57390923

IUPAC6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCC(=O)N1CCN(C(=O)CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)CC1
InChIInChI=1S/C23H25Cl2N5O3/c1-13-17(10-26)21(16-4-3-15(24)9-19(16)25)18-11-30(23(33)22(18)27-13)12-20(32)29-7-5-28(6-8-29)14(2)31/h3-4,9H,5-8,10-12,26H2,1-2H3
InChIKeyPLSOUKNNDKPEQR-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.47
Rot. Bonds4

About 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 57390923) has the molecular formula C23H25Cl2N5O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID57390923
Molecular FormulaC23H25Cl2N5O3
Molecular Weight490.39 g/mol
Exact Mass489.13
IUPAC Name6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCC(=O)N1CCN(C(=O)CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)CC1
InChIInChI=1S/C23H25Cl2N5O3/c1-13-17(10-26)21(16-4-3-15(24)9-19(16)25)18-11-30(23(33)22(18)27-13)12-20(32)29-7-5-28(6-8-29)14(2)31/h3-4,9H,5-8,10-12,26H2,1-2H3
InChIKeyPLSOUKNNDKPEQR-UHFFFAOYSA-N
XLogP2.47
TPSA99.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 57390923) is 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is CC(=O)N1CCN(C(=O)CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)CC1.
What is the InChIKey of 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is PLSOUKNNDKPEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O3/c1-13-17(10-26)21(16-4-3-15(24)9-19(16)25)18-11-30(23(33)22(18)27-13)12-20(32)29-7-5-28(6-8-29)14(2)31/h3-4,9H,5-8,10-12,26H2,1-2H3.
What are the key properties of 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 490.39 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 57390923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).