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

C26H35N5O2 — CID 70384184

IUPAC11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCCC(CCCCN1CCN(C)CC1)C(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C26H35N5O2/c1-3-9-20(10-6-7-15-30-18-16-29(2)17-19-30)26(33)31-23-13-5-4-11-21(23)25(32)28-22-12-8-14-27-24(22)31/h4-5,8,11-14,20H,3,6-7,9-10,15-19H2,1-2H3,(H,28,32)
InChIKeyYEBGQQCZSGYRFM-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.15
Rot. Bonds8

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

11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 70384184) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID70384184
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCCCC(CCCCN1CCN(C)CC1)C(=O)N1c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C26H35N5O2/c1-3-9-20(10-6-7-15-30-18-16-29(2)17-19-30)26(33)31-23-13-5-4-11-21(23)25(32)28-22-12-8-14-27-24(22)31/h4-5,8,11-14,20H,3,6-7,9-10,15-19H2,1-2H3,(H,28,32)
InChIKeyYEBGQQCZSGYRFM-UHFFFAOYSA-N
XLogP4.15
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.15
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)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 70384184) is 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CCCC(CCCCN1CCN(C)CC1)C(=O)N1c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is YEBGQQCZSGYRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-3-9-20(10-6-7-15-30-18-16-29(2)17-19-30)26(33)31-23-13-5-4-11-21(23)25(32)28-22-12-8-14-27-24(22)31/h4-5,8,11-14,20H,3,6-7,9-10,15-19H2,1-2H3,(H,28,32).
What are the key properties of 11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
11-[6-(4-methylpiperazin-1-yl)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 449.60 g/mol, XLogP of 4.15, 8 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)-2-propylhexanoyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 70384184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).