2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione

C36H31N3O4 — CID 18940611

IUPAC2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2(Cc3ccccc3)CCCC12
InChIInChI=1S/C36H31N3O4/c40-32(24-38-33(41)27-16-7-8-17-28(27)34(38)42)39-30-19-10-9-18-29(30)37(23-26-14-5-2-6-15-26)35(43)36(21-11-20-31(36)39)22-25-12-3-1-4-13-25/h1-10,12-19,31H,11,20-24H2
InChIKeyWDIIXXAPRNZONK-UHFFFAOYSA-N
MW569.66 g/mol
LogP5.64
Rot. Bonds6

About 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione

2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione (PubChem CID 18940611) has the molecular formula C36H31N3O4 and a molecular weight of 569.66 g/mol. Its IUPAC name is 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione
PubChem CID18940611
Molecular FormulaC36H31N3O4
Molecular Weight569.66 g/mol
Exact Mass569.23
IUPAC Name2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2(Cc3ccccc3)CCCC12
InChIInChI=1S/C36H31N3O4/c40-32(24-38-33(41)27-16-7-8-17-28(27)34(38)42)39-30-19-10-9-18-29(30)37(23-26-14-5-2-6-15-26)35(43)36(21-11-20-31(36)39)22-25-12-3-1-4-13-25/h1-10,12-19,31H,11,20-24H2
InChIKeyWDIIXXAPRNZONK-UHFFFAOYSA-N
XLogP5.64
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.66
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[2-(1-benzyl-2-oxo-4-phenyl-3,4-dihydro-1,5-benzodiazepin-5-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18940622
2-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-5-fluoroisoindole-1,3-dione
CID 70111456
2-[2-[(3aS,10aR)-4-oxo-5-(pyridin-4-ylmethyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 139697517
2-[2-[1-benzyl-2-oxo-4-(propylaminomethyl)-3,4-dihydro-1,5-benzodiazepin-5-yl]-2-oxoethyl]isoindole-1,3-dione;hydrochloride
CID 18940625
1-[2-[(3aS,10aR)-5-benzyl-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]-3,4-dimethylpyrrole-2,5-dione
CID 70112188
2-[2-[(3aS,10aR)-4-oxo-5-(3-phenylpropyl)-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 70113560
2-[2-[5-(naphthalen-1-ylmethyl)-4-oxo-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-10-yl]-2-oxoethyl]isoindole-1,3-dione
CID 67779890
(3aS,10aR)-10-(2-aminoacetyl)-5-benzyl-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70110459
1-[2-(1,3-dioxoisoindol-2-yl)acetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251406
1,3-dibenzyl-3-hydroxyquinoline-2,4-dione
CID 11428277
2-[2-oxo-2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]isoindole-1,3-dione
CID 784159
(3aS,10aR)-5-benzyl-10-[2-(4-phenylpiperazin-1-yl)acetyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70133756

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione (CID 18940611) is 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2ccccc2)C(=O)C2(Cc3ccccc3)CCCC12.
What is the InChIKey of 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is WDIIXXAPRNZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O4/c40-32(24-38-33(41)27-16-7-8-17-28(27)34(38)42)39-30-19-10-9-18-29(30)37(23-26-14-5-2-6-15-26)35(43)36(21-11-20-31(36)39)22-25-12-3-1-4-13-25/h1-10,12-19,31H,11,20-24H2.
What are the key properties of 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione?
2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 569.66 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3a,5-dibenzyl-4-oxo-1,2,3,10a-tetrahydrocyclopenta[b][1,5]benzodiazepin-10-yl)-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 18940611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).