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

C23H31N5O — CID 14552100

IUPAC11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(CCCCCCN2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C23H31N5O/c1-26-15-17-27(18-16-26)13-6-2-3-7-14-28-21-11-5-4-9-19(21)23(29)25-20-10-8-12-24-22(20)28/h4-5,8-12H,2-3,6-7,13-18H2,1H3,(H,25,29)
InChIKeyGGJVVFVSLOQLGV-UHFFFAOYSA-N
MW393.54 g/mol
LogP3.59
Rot. Bonds7

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

11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 14552100) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID14552100
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCN1CCN(CCCCCCN2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C23H31N5O/c1-26-15-17-27(18-16-26)13-6-2-3-7-14-28-21-11-5-4-9-19(21)23(29)25-20-10-8-12-24-22(20)28/h4-5,8-12H,2-3,6-7,13-18H2,1H3,(H,25,29)
InChIKeyGGJVVFVSLOQLGV-UHFFFAOYSA-N
XLogP3.59
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 14552100) is 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CN1CCN(CCCCCCN2c3ccccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is GGJVVFVSLOQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-26-15-17-27(18-16-26)13-6-2-3-7-14-28-21-11-5-4-9-19(21)23(29)25-20-10-8-12-24-22(20)28/h4-5,8-12H,2-3,6-7,13-18H2,1H3,(H,25,29).
What are the key properties of 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 393.54 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(4-methylpiperazin-1-yl)hexyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 14552100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).