2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C20H25N3O4 — CID 4102281

IUPAC2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCN(c2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25N3O4/c1-13-8-10-21(11-9-13)17-7-6-14(12-18(17)23(26)27)22-19(24)15-4-2-3-5-16(15)20(22)25/h6-7,12-13,15-16H,2-5,8-11H2,1H3
InChIKeyHJMJIVPQGABPAV-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.51
Rot. Bonds3

About 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 4102281) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID4102281
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCN(c2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H25N3O4/c1-13-8-10-21(11-9-13)17-7-6-14(12-18(17)23(26)27)22-19(24)15-4-2-3-5-16(15)20(22)25/h6-7,12-13,15-16H,2-5,8-11H2,1H3
InChIKeyHJMJIVPQGABPAV-UHFFFAOYSA-N
XLogP3.51
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 4102281) is 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCN(c2ccc(N3C(=O)C4CCCCC4C3=O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is HJMJIVPQGABPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-13-8-10-21(11-9-13)17-7-6-14(12-18(17)23(26)27)22-19(24)15-4-2-3-5-16(15)20(22)25/h6-7,12-13,15-16H,2-5,8-11H2,1H3.
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 371.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 4102281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).