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

C26H24N4O3 — CID 163258242

IUPAC3-[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
SMILESO=C1CCC(N2C(=O)c3ccc(C4CCN(Cc5ccccc5)C4)c4nccc2c34)C(=O)N1
InChIInChI=1S/C26H24N4O3/c31-22-9-8-21(25(32)28-22)30-20-10-12-27-24-18(6-7-19(23(20)24)26(30)33)17-11-13-29(15-17)14-16-4-2-1-3-5-16/h1-7,10,12,17,21H,8-9,11,13-15H2,(H,28,31,32)
InChIKeyLUNAYUHQMXTWPE-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.99
Rot. Bonds4

About 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

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 (PubChem CID 163258242) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID163258242
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-[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
SMILESO=C1CCC(N2C(=O)c3ccc(C4CCN(Cc5ccccc5)C4)c4nccc2c34)C(=O)N1
InChIInChI=1S/C26H24N4O3/c31-22-9-8-21(25(32)28-22)30-20-10-12-27-24-18(6-7-19(23(20)24)26(30)33)17-11-13-29(15-17)14-16-4-2-1-3-5-16/h1-7,10,12,17,21H,8-9,11,13-15H2,(H,28,31,32)
InChIKeyLUNAYUHQMXTWPE-UHFFFAOYSA-N
XLogP2.99
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3-[5-(1-benzylpyrrolidin-3-yl)-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 163258328
3-[7-(1-benzyl-4-ethenylpiperidin-4-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 167008549
3-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
2-(2,6-dioxopiperidin-3-yl)-5-[4-[[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-pyridinyl]isoindole-1,3-dione
CID 165403461
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587
3-(6-bromo-3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 163259141
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
(3R)-3-[6-[(4S)-1-benzylazepan-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 138577798
3-[9-[[4-[(2,2-dihydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710405
3-[5-(1-benzylazetidin-3-yl)-2-oxobenzo[cd]indol-1-yl]-1-methylpiperidine-2,6-dione
CID 170341554
2-(2,6-dioxopiperidin-3-yl)-5-(imidazolidin-1-ylmethyl)isoindole-1,3-dione
CID 167715877
2-(2,6-dioxopiperidin-3-yl)-5-[3-[(4-piperidin-4-ylpiperidin-1-yl)methyl]phenyl]isoindole-1,3-dione
CID 175660278

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCC(N2C(=O)c3ccc(C4CCN(Cc5ccccc5)C4)c4nccc2c34)C(=O)N1.
What is the InChIKey of 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?
The InChIKey is LUNAYUHQMXTWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c31-22-9-8-21(25(32)28-22)30-20-10-12-27-24-18(6-7-19(23(20)24)26(30)33)17-11-13-29(15-17)14-16-4-2-1-3-5-16/h1-7,10,12,17,21H,8-9,11,13-15H2,(H,28,31,32).
What are the key properties of 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?
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 has a molecular weight of 440.50 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163258242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).