3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione

C23H36N4O3 — CID 69436819

IUPAC3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
SMILESCOC1C=CC=CC1(C)N1CCN(CCCN2C(=O)C(C)C(NC3CC3)C2=O)CC1
InChIInChI=1S/C23H36N4O3/c1-17-20(24-18-8-9-18)22(29)27(21(17)28)12-6-11-25-13-15-26(16-14-25)23(2)10-5-4-7-19(23)30-3/h4-5,7,10,17-20,24H,6,8-9,11-16H2,1-3H3
InChIKeyGEBUWECNQYHVTF-UHFFFAOYSA-N
MW416.57 g/mol
LogP1.02
Rot. Bonds8

About 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione

3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione (PubChem CID 69436819) has the molecular formula C23H36N4O3 and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
PubChem CID69436819
Molecular FormulaC23H36N4O3
Molecular Weight416.57 g/mol
Exact Mass416.28
IUPAC Name3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione
SMILESCOC1C=CC=CC1(C)N1CCN(CCCN2C(=O)C(C)C(NC3CC3)C2=O)CC1
InChIInChI=1S/C23H36N4O3/c1-17-20(24-18-8-9-18)22(29)27(21(17)28)12-6-11-25-13-15-26(16-14-25)23(2)10-5-4-7-19(23)30-3/h4-5,7,10,17-20,24H,6,8-9,11-16H2,1-3H3
InChIKeyGEBUWECNQYHVTF-UHFFFAOYSA-N
XLogP1.02
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione (CID 69436819) is 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione is COC1C=CC=CC1(C)N1CCN(CCCN2C(=O)C(C)C(NC3CC3)C2=O)CC1.
What is the InChIKey of 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
The InChIKey is GEBUWECNQYHVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O3/c1-17-20(24-18-8-9-18)22(29)27(21(17)28)12-6-11-25-13-15-26(16-14-25)23(2)10-5-4-7-19(23)30-3/h4-5,7,10,17-20,24H,6,8-9,11-16H2,1-3H3.
What are the key properties of 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione?
3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione has a molecular weight of 416.57 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-1-[3-[4-(6-methoxy-1-methylcyclohexa-2,4-dien-1-yl)piperazin-1-yl]propyl]-4-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 69436819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).