5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one

C30H34N4O3 — CID 102115764

IUPAC5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCC1CCCC(C)N1CCCOc1ccc(CC(=O)N2C(=O)c3ccccc3Nc3ncccc32)cc1
InChIInChI=1S/C30H34N4O3/c1-21-8-5-9-22(2)33(21)18-7-19-37-24-15-13-23(14-16-24)20-28(35)34-27-12-6-17-31-29(27)32-26-11-4-3-10-25(26)30(34)36/h3-4,6,10-17,21-22H,5,7-9,18-20H2,1-2H3,(H,31,32)
InChIKeyWZUFKFBWQGACJC-UHFFFAOYSA-N
MW498.63 g/mol
LogP5.59
Rot. Bonds7

About 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one

5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one (PubChem CID 102115764) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one
PubChem CID102115764
Molecular FormulaC30H34N4O3
Molecular Weight498.63 g/mol
Exact Mass498.26
IUPAC Name5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one
SMILESCC1CCCC(C)N1CCCOc1ccc(CC(=O)N2C(=O)c3ccccc3Nc3ncccc32)cc1
InChIInChI=1S/C30H34N4O3/c1-21-8-5-9-22(2)33(21)18-7-19-37-24-15-13-23(14-16-24)20-28(35)34-27-12-6-17-31-29(27)32-26-11-4-3-10-25(26)30(34)36/h3-4,6,10-17,21-22H,5,7-9,18-20H2,1-2H3,(H,31,32)
InChIKeyWZUFKFBWQGACJC-UHFFFAOYSA-N
XLogP5.59
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one (CID 102115764) is 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one is CC1CCCC(C)N1CCCOc1ccc(CC(=O)N2C(=O)c3ccccc3Nc3ncccc32)cc1.
What is the InChIKey of 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
The InChIKey is WZUFKFBWQGACJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-21-8-5-9-22(2)33(21)18-7-19-37-24-15-13-23(14-16-24)20-28(35)34-27-12-6-17-31-29(27)32-26-11-4-3-10-25(26)30(34)36/h3-4,6,10-17,21-22H,5,7-9,18-20H2,1-2H3,(H,31,32).
What are the key properties of 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one?
5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one has a molecular weight of 498.63 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-(2,6-dimethylpiperidin-1-yl)propoxy]phenyl]acetyl]-11H-pyrido[2,3-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 102115764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).