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

C23H29N7O5S — CID 15050936

IUPACN-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide
SMILESCC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIInChI=1S/C23H29N7O5S/c1-16(31)24-8-9-26-36(34,35)17-5-6-20-18(14-17)23(33)27-19-4-3-7-25-22(19)30(20)21(32)15-29-12-10-28(2)11-13-29/h3-7,14,26H,8-13,15H2,1-2H3,(H,24,31)(H,27,33)
InChIKeyHMNGUOHYNRWIMX-UHFFFAOYSA-N
MW515.60 g/mol
LogP-0.03
Rot. Bonds7

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

N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide (PubChem CID 15050936) has the molecular formula C23H29N7O5S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide
PubChem CID15050936
Molecular FormulaC23H29N7O5S
Molecular Weight515.60 g/mol
Exact Mass515.20
IUPAC NameN-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide
SMILESCC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1
InChIInChI=1S/C23H29N7O5S/c1-16(31)24-8-9-26-36(34,35)17-5-6-20-18(14-17)23(33)27-19-4-3-7-25-22(19)30(20)21(32)15-29-12-10-28(2)11-13-29/h3-7,14,26H,8-13,15H2,1-2H3,(H,24,31)(H,27,33)
InChIKeyHMNGUOHYNRWIMX-UHFFFAOYSA-N
XLogP-0.03
TPSA144.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 5-0.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide?
The IUPAC name of N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide (CID 15050936) is N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide?
The canonical SMILES for N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide is CC(=O)NCCNS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccnc1N2C(=O)CN1CCN(C)CC1.
What is the InChIKey of N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide?
The InChIKey is HMNGUOHYNRWIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O5S/c1-16(31)24-8-9-26-36(34,35)17-5-6-20-18(14-17)23(33)27-19-4-3-7-25-22(19)30(20)21(32)15-29-12-10-28(2)11-13-29/h3-7,14,26H,8-13,15H2,1-2H3,(H,24,31)(H,27,33).
What are the key properties of N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide?
N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide has a molecular weight of 515.60 g/mol, XLogP of -0.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepin-8-yl]sulfonylamino]ethyl]acetamide is sourced from PubChem (CID 15050936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).