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

C25H33N5O2 — CID 70385094

IUPAC11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCCN1CCN(CCCCCC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C25H33N5O2/c1-2-14-28-16-18-29(19-17-28)15-7-3-4-12-23(31)30-22-11-6-5-9-20(22)25(32)27-21-10-8-13-26-24(21)30/h5-6,8-11,13H,2-4,7,12,14-19H2,1H3,(H,27,32)
InChIKeyOAHFJXVTSFSGDQ-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.90
Rot. Bonds8

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

11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 70385094) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID70385094
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCCN1CCN(CCCCCC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIInChI=1S/C25H33N5O2/c1-2-14-28-16-18-29(19-17-28)15-7-3-4-12-23(31)30-22-11-6-5-9-20(22)25(32)27-21-10-8-13-26-24(21)30/h5-6,8-11,13H,2-4,7,12,14-19H2,1H3,(H,27,32)
InChIKeyOAHFJXVTSFSGDQ-UHFFFAOYSA-N
XLogP3.90
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.90
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-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 70385094) is 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCCN1CCN(CCCCCC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1.
What is the InChIKey of 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is OAHFJXVTSFSGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-2-14-28-16-18-29(19-17-28)15-7-3-4-12-23(31)30-22-11-6-5-9-20(22)25(32)27-21-10-8-13-26-24(21)30/h5-6,8-11,13H,2-4,7,12,14-19H2,1H3,(H,27,32).
What are the key properties of 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 435.57 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-(4-propylpiperazin-1-yl)hexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70385094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).