N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide

C21H27N7O4S — CID 15050934

IUPACN-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
SMILESCN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCN)cc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C21H27N7O4S/c1-26-9-11-27(12-10-26)14-19(29)28-18-5-4-15(33(31,32)24-8-6-22)13-16(18)21(30)25-17-3-2-7-23-20(17)28/h2-5,7,13,24H,6,8-12,14,22H2,1H3,(H,25,30)
InChIKeyAIOXTPIXYCASBM-UHFFFAOYSA-N
MW473.56 g/mol
LogP-0.20
Rot. Bonds6

About N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide

N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide (PubChem CID 15050934) has the molecular formula C21H27N7O4S and a molecular weight of 473.56 g/mol. Its IUPAC name is N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
PubChem CID15050934
Molecular FormulaC21H27N7O4S
Molecular Weight473.56 g/mol
Exact Mass473.18
IUPAC NameN-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide
SMILESCN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCN)cc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C21H27N7O4S/c1-26-9-11-27(12-10-26)14-19(29)28-18-5-4-15(33(31,32)24-8-6-22)13-16(18)21(30)25-17-3-2-7-23-20(17)28/h2-5,7,13,24H,6,8-12,14,22H2,1H3,(H,25,30)
InChIKeyAIOXTPIXYCASBM-UHFFFAOYSA-N
XLogP-0.20
TPSA140.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide (CID 15050934) is N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide is CN1CCN(CC(=O)N2c3ccc(S(=O)(=O)NCCN)cc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
The InChIKey is AIOXTPIXYCASBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O4S/c1-26-9-11-27(12-10-26)14-19(29)28-18-5-4-15(33(31,32)24-8-6-22)13-16(18)21(30)25-17-3-2-7-23-20(17)28/h2-5,7,13,24H,6,8-12,14,22H2,1H3,(H,25,30).
What are the key properties of N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide?
N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide has a molecular weight of 473.56 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-11-[2-(4-methylpiperazin-1-yl)acetyl]-6-oxo-5H-pyrido[2,3-b][1,4]benzodiazepine-8-sulfonamide is sourced from PubChem (CID 15050934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).