2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one

C27H28N4O4 — CID 10344744

IUPAC2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3C2c2ccccc2)CC1
InChIInChI=1S/C27H28N4O4/c1-35-25-10-6-5-9-24(25)29-16-13-28(14-17-29)15-18-30-26(20-7-3-2-4-8-20)22-12-11-21(31(33)34)19-23(22)27(30)32/h2-12,19,26H,13-18H2,1H3
InChIKeyRUOTWRKHAVIDLF-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.97
Rot. Bonds7

About 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one (PubChem CID 10344744) has the molecular formula C27H28N4O4 and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one
PubChem CID10344744
Molecular FormulaC27H28N4O4
Molecular Weight472.55 g/mol
Exact Mass472.21
IUPAC Name2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one
SMILESCOc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3C2c2ccccc2)CC1
InChIInChI=1S/C27H28N4O4/c1-35-25-10-6-5-9-24(25)29-16-13-28(14-17-29)15-18-30-26(20-7-3-2-4-8-20)22-12-11-21(31(33)34)19-23(22)27(30)32/h2-12,19,26H,13-18H2,1H3
InChIKeyRUOTWRKHAVIDLF-UHFFFAOYSA-N
XLogP3.97
TPSA79.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one (CID 10344744) is 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one is COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3C2c2ccccc2)CC1.
What is the InChIKey of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one?
The InChIKey is RUOTWRKHAVIDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4/c1-35-25-10-6-5-9-24(25)29-16-13-28(14-17-29)15-18-30-26(20-7-3-2-4-8-20)22-12-11-21(31(33)34)19-23(22)27(30)32/h2-12,19,26H,13-18H2,1H3.
What are the key properties of 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one?
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one has a molecular weight of 472.55 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6-nitro-3-phenyl-3H-isoindol-1-one is sourced from PubChem (CID 10344744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).