3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione

C27H25N3O3 — CID 170341554

IUPAC3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2C(=O)c3ccc(C4CN(Cc5ccccc5)C4)c4cccc2c34)C1=O
InChIInChI=1S/C27H25N3O3/c1-28-24(31)13-12-23(27(28)33)30-22-9-5-8-20-19(10-11-21(25(20)22)26(30)32)18-15-29(16-18)14-17-6-3-2-4-7-17/h2-11,18,23H,12-16H2,1H3
InChIKeyATTFODDIXXPFHO-UHFFFAOYSA-N
MW439.52 g/mol
LogP3.55
Rot. Bonds4

About 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione

3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione (PubChem CID 170341554) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione
PubChem CID170341554
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione
SMILESCN1C(=O)CCC(N2C(=O)c3ccc(C4CN(Cc5ccccc5)C4)c4cccc2c34)C1=O
InChIInChI=1S/C27H25N3O3/c1-28-24(31)13-12-23(27(28)33)30-22-9-5-8-20-19(10-11-21(25(20)22)26(30)32)18-15-29(16-18)14-17-6-3-2-4-7-17/h2-11,18,23H,12-16H2,1H3
InChIKeyATTFODDIXXPFHO-UHFFFAOYSA-N
XLogP3.55
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-iodo-3-[5-(1-methylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 170336498
3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
3-[5-(1-benzyl-4-phosphanylpiperidin-4-yl)-2-oxobenzo[cd]indol-1-yl]-1-iodopiperidine-2,6-dione
CID 170340448
3-[5-[cyclopropylmethyl(propyl)amino]-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione
CID 170328807
3-[7-(1-benzylpyrrolidin-3-yl)-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-2-yl]piperidine-2,6-dione
CID 163258242
2-[2,6-dioxo-1-(2-phenylethyl)piperidin-3-yl]isoindole-1,3-dione
CID 11417136
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
3-(7-benzylsulfanyl-3-oxo-1H-isoindol-2-yl)-1-methylpiperidine-2,6-dione
CID 164762943
5-chloro-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 174167936
2-(1-methyl-2,6-dioxopiperidin-3-yl)-5-sulfanylisoindole-1,3-dione
CID 174332878
2-(1-methyl-2,6-dioxopiperidin-3-yl)-4-propan-2-ylisoindole-1,3-dione
CID 170640142
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione?
The IUPAC name of 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione (CID 170341554) is 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione.
What is the SMILES notation for 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione?
The canonical SMILES for 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione is CN1C(=O)CCC(N2C(=O)c3ccc(C4CN(Cc5ccccc5)C4)c4cccc2c34)C1=O.
What is the InChIKey of 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione?
The InChIKey is ATTFODDIXXPFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3/c1-28-24(31)13-12-23(27(28)33)30-22-9-5-8-20-19(10-11-21(25(20)22)26(30)32)18-15-29(16-18)14-17-6-3-2-4-7-17/h2-11,18,23H,12-16H2,1H3.
What are the key properties of 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione?
3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione has a molecular weight of 439.52 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione is sourced from PubChem (CID 170341554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).