tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate

C26H35N7O6S — CID 15050929

About tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate

tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate (PubChem CID 15050929) has the molecular formula C26H35N7O6S and a molecular weight of 573.68 g/mol. Its IUPAC name is tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate
• PubChem CID: 15050929
• Molecular Formula: C26H35N7O6S
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.24
• IUPAC Name: tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate
• SMILES: CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3C(=O)Nc3cccnc32)CC1
• InChI: InChI=1S/C26H35N7O6S/c1-26(2,3)39-25(36)28-10-11-29-40(37,38)18-7-8-21-19(16-18)24(35)30-20-6-5-9-27-23(20)33(21)22(34)17-32-14-12-31(4)13-15-32/h5-9,16,29H,10-15,17H2,1-4H3,(H,28,36)(H,30,35)
• InChIKey: ZRGVGYWFKLHIPG-UHFFFAOYSA-N
• XLogP: 1.36
• TPSA: 153.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate (CID 15050929) is tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate is CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCNC(=O)OC(C)(C)C)cc3C(=O)Nc3cccnc32)CC1.

What is the InChIKey of tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate?

The InChIKey is ZRGVGYWFKLHIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O6S/c1-26(2,3)39-25(36)28-10-11-29-40(37,38)18-7-8-21-19(16-18)24(35)30-20-6-5-9-27-23(20)33(21)22(34)17-32-14-12-31(4)13-15-32/h5-9,16,29H,10-15,17H2,1-4H3,(H,28,36)(H,30,35).

What are the key properties of tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate?

tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate has a molecular weight of 573.68 g/mol, XLogP of 1.36, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]carbamate is sourced from PubChem (CID 15050929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).