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

C33H27N3O4 — CID 67779890

About 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

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 (PubChem CID 67779890) has the molecular formula C33H27N3O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 67779890
• Molecular Formula: C33H27N3O4
• Molecular Weight: 529.60 g/mol
• Exact Mass: 529.20
• IUPAC Name: 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
• SMILES: O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2cccc3ccccc23)C(=O)C2CCCC21
• InChI: InChI=1S/C33H27N3O4/c37-30(20-35-31(38)24-13-3-4-14-25(24)32(35)39)36-27-18-8-15-26(27)33(40)34(28-16-5-6-17-29(28)36)19-22-11-7-10-21-9-1-2-12-23(21)22/h1-7,9-14,16-17,26-27H,8,15,18-20H2
• InChIKey: XAORHXOEEAODLH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.60
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1c2ccccc2C(=O)N1CC(=O)N1c2ccccc2N(Cc2cccc3ccccc23)C(=O)C2CCCC21.

What is the InChIKey of 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?

The InChIKey is XAORHXOEEAODLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O4/c37-30(20-35-31(38)24-13-3-4-14-25(24)32(35)39)36-27-18-8-15-26(27)33(40)34(28-16-5-6-17-29(28)36)19-22-11-7-10-21-9-1-2-12-23(21)22/h1-7,9-14,16-17,26-27H,8,15,18-20H2.

What are the key properties of 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?

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 has a molecular weight of 529.60 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 67779890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).