ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride

C21H27Cl2N5O2 — CID 70247384

IUPACethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESC=C.CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl
InChIInChI=1S/C19H21N5O2.C2H4.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;1-2;;/h2-8H,9-13H2,1H3,(H,21,26);1-2H2;2*1H
InChIKeyXOQJDAHIELIXRC-UHFFFAOYSA-N
MW452.39 g/mol
LogP3.21
Rot. Bonds2

About ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride

ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride (PubChem CID 70247384) has the molecular formula C21H27Cl2N5O2 and a molecular weight of 452.39 g/mol. Its IUPAC name is ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride.

Molecular Properties

Compound Nameethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
PubChem CID70247384
Molecular FormulaC21H27Cl2N5O2
Molecular Weight452.39 g/mol
Exact Mass451.15
IUPAC Nameethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride
SMILESC=C.CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl
InChIInChI=1S/C19H21N5O2.C2H4.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;1-2;;/h2-8H,9-13H2,1H3,(H,21,26);1-2H2;2*1H
InChIKeyXOQJDAHIELIXRC-UHFFFAOYSA-N
XLogP3.21
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The IUPAC name of ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride (CID 70247384) is ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride.
What is the SMILES notation for ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The canonical SMILES for ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride is C=C.CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.Cl.Cl.
What is the InChIKey of ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
The InChIKey is XOQJDAHIELIXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2.C2H4.2ClH/c1-22-9-11-23(12-10-22)13-17(25)24-16-7-3-2-5-14(16)19(26)21-15-6-4-8-20-18(15)24;1-2;;/h2-8H,9-13H2,1H3,(H,21,26);1-2H2;2*1H.
What are the key properties of ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride?
ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;11-[2-(4-methylpiperazin-1-yl)acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one;dihydrochloride is sourced from PubChem (CID 70247384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).