2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione

C23H25N3O5 — CID 10093769

IUPAC2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN2CCC(CCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1
InChIInChI=1S/C23H25N3O5/c1-31-19-5-2-17(3-6-19)15-24-11-8-16(9-12-24)10-13-25-22(27)20-7-4-18(26(29)30)14-21(20)23(25)28/h2-7,14,16H,8-13,15H2,1H3
InChIKeyRRVRQLRWRWDWBM-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.50
Rot. Bonds7

About 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione

2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione (PubChem CID 10093769) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
PubChem CID10093769
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc(CN2CCC(CCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1
InChIInChI=1S/C23H25N3O5/c1-31-19-5-2-17(3-6-19)15-24-11-8-16(9-12-24)10-13-25-22(27)20-7-4-18(26(29)30)14-21(20)23(25)28/h2-7,14,16H,8-13,15H2,1H3
InChIKeyRRVRQLRWRWDWBM-UHFFFAOYSA-N
XLogP3.50
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione (CID 10093769) is 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione is COc1ccc(CN2CCC(CCN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
The InChIKey is RRVRQLRWRWDWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-31-19-5-2-17(3-6-19)15-24-11-8-16(9-12-24)10-13-25-22(27)20-7-4-18(26(29)30)14-21(20)23(25)28/h2-7,14,16H,8-13,15H2,1H3.
What are the key properties of 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione?
2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione has a molecular weight of 423.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 10093769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).