2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione

C30H30N6O4 — CID 15050955

IUPAC2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIInChI=1S/C30H30N6O4/c37-26(36-25-12-4-3-10-23(25)28(38)32-24-11-7-13-31-27(24)36)20-34-18-16-33(17-19-34)14-5-6-15-35-29(39)21-8-1-2-9-22(21)30(35)40/h1-4,7-13H,5-6,14-20H2,(H,32,38)
InChIKeyBVHKIDFKISASAG-UHFFFAOYSA-N
MW538.61 g/mol
LogP3.01
Rot. Bonds7

About 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione

2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione (PubChem CID 15050955) has the molecular formula C30H30N6O4 and a molecular weight of 538.61 g/mol. Its IUPAC name is 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione
PubChem CID15050955
Molecular FormulaC30H30N6O4
Molecular Weight538.61 g/mol
Exact Mass538.23
IUPAC Name2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione
SMILESO=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21
InChIInChI=1S/C30H30N6O4/c37-26(36-25-12-4-3-10-23(25)28(38)32-24-11-7-13-31-27(24)36)20-34-18-16-33(17-19-34)14-5-6-15-35-29(39)21-8-1-2-9-22(21)30(35)40/h1-4,7-13H,5-6,14-20H2,(H,32,38)
InChIKeyBVHKIDFKISASAG-UHFFFAOYSA-N
XLogP3.01
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.61
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione (CID 15050955) is 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione is O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)c2ccccc21.
What is the InChIKey of 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is BVHKIDFKISASAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4/c37-26(36-25-12-4-3-10-23(25)28(38)32-24-11-7-13-31-27(24)36)20-34-18-16-33(17-19-34)14-5-6-15-35-29(39)21-8-1-2-9-22(21)30(35)40/h1-4,7-13H,5-6,14-20H2,(H,32,38).
What are the key properties of 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione?
2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 538.61 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-oxo-2-(6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-11-yl)ethyl]piperazin-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 15050955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).