3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

C22H29N3O5 — CID 110541600

IUPAC3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCCOC(C)C)C2=O)CC1
InChIInChI=1S/C22H29N3O5/c1-15(2)30-14-4-11-24-21(26)19(17-5-7-18(8-6-17)25(28)29)20(22(24)27)23-12-9-16(3)10-13-23/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyZLJMUGXVMQEROI-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.22
Rot. Bonds8

About 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione

3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (PubChem CID 110541600) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
PubChem CID110541600
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCCOC(C)C)C2=O)CC1
InChIInChI=1S/C22H29N3O5/c1-15(2)30-14-4-11-24-21(26)19(17-5-7-18(8-6-17)25(28)29)20(22(24)27)23-12-9-16(3)10-13-23/h5-8,15-16H,4,9-14H2,1-3H3
InChIKeyZLJMUGXVMQEROI-UHFFFAOYSA-N
XLogP3.22
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110541603
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110541601
1-hexyl-3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)pyrrole-2,5-dione
CID 110541739
3-(4-methylpiperazin-1-yl)-4-(4-nitrophenyl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110541463
3-(4-ethoxyphenyl)-4-(4-methylpiperidin-1-yl)-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110546725
3-(3-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-octylpyrrole-2,5-dione
CID 110541900
1-(3-methoxypropyl)-3-(4-nitrophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110541578
1-hexyl-3-(4-nitrophenyl)-4-piperidin-1-ylpyrrole-2,5-dione
CID 110541738
1-(2-methoxyethyl)-3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110572522
3-(3,4-dimethylphenyl)-4-(3,5-dimethylpiperidin-1-yl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione
CID 110549181
1-(3-methoxypropyl)-3-(4-methylpiperidin-1-yl)-4-(4-propoxyphenyl)pyrrole-2,5-dione
CID 110576912
3-(2,6-dimethylmorpholin-4-yl)-4-(4-nitrophenyl)-1-pentylpyrrole-2,5-dione
CID 110541237

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The IUPAC name of 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione (CID 110541600) is 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is CC1CCN(C2=C(c3ccc([N+](=O)[O-])cc3)C(=O)N(CCCOC(C)C)C2=O)CC1.
What is the InChIKey of 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
The InChIKey is ZLJMUGXVMQEROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-15(2)30-14-4-11-24-21(26)19(17-5-7-18(8-6-17)25(28)29)20(22(24)27)23-12-9-16(3)10-13-23/h5-8,15-16H,4,9-14H2,1-3H3.
What are the key properties of 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione?
3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione has a molecular weight of 415.49 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidin-1-yl)-4-(4-nitrophenyl)-1-(3-propan-2-yloxypropyl)pyrrole-2,5-dione is sourced from PubChem (CID 110541600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).