2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione

C23H31N5O2 — CID 3073720

IUPAC2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccn3)CC1)C2=O
InChIInChI=1S/C23H31N5O2/c1-4-5-10-27-17(2)20-21(18(27)3)23(30)28(22(20)29)16-13-25-11-14-26(15-12-25)19-8-6-7-9-24-19/h6-9H,4-5,10-16H2,1-3H3
InChIKeyUWROCNCFBIYNMI-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.72
Rot. Bonds7

About 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione

2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione (PubChem CID 3073720) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione.

Molecular Properties

Compound Name2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione
PubChem CID3073720
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione
SMILESCCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccn3)CC1)C2=O
InChIInChI=1S/C23H31N5O2/c1-4-5-10-27-17(2)20-21(18(27)3)23(30)28(22(20)29)16-13-25-11-14-26(15-12-25)19-8-6-7-9-24-19/h6-9H,4-5,10-16H2,1-3H3
InChIKeyUWROCNCFBIYNMI-UHFFFAOYSA-N
XLogP2.72
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-amine
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1-(2-bromoethyl)-4-pyridin-2-ylpiperazine
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4,10-bis[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-ene-3,5,9,11-tetrone
CID 10652152
1-(5-chloropentyl)-4-pyridin-2-ylpiperazine
CID 61288750
4-benzyl-2-[4-(4-pyridin-2-ylpiperazin-1-yl)butyl]-1,2,4-thiadiazolidine-3,5-dione
CID 175340207
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CID 68740274
2-(4-pyridin-2-ylpiperazin-1-yl)ethanamine;tetrahydrochloride
CID 23627586
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CID 11656141
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CID 8615527
4-(4-ethylpiperazin-1-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione?
The IUPAC name of 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione (CID 3073720) is 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione.
What is the SMILES notation for 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione?
The canonical SMILES for 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione is CCCCn1c(C)c2c(c1C)C(=O)N(CCN1CCN(c3ccccn3)CC1)C2=O.
What is the InChIKey of 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione?
The InChIKey is UWROCNCFBIYNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-4-5-10-27-17(2)20-21(18(27)3)23(30)28(22(20)29)16-13-25-11-14-26(15-12-25)19-8-6-7-9-24-19/h6-9H,4-5,10-16H2,1-3H3.
What are the key properties of 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione?
2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione has a molecular weight of 409.53 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dimethyl-5-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]pyrrolo[3,4-c]pyrrole-4,6-dione is sourced from PubChem (CID 3073720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).