2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid

C25H25N3O4 — CID 68558082

IUPAC2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
SMILESCN1C(=O)c2ccccc2C(CC(=O)O)c2ccc(OCCCNc3ccccn3)cc21
InChIInChI=1S/C25H25N3O4/c1-28-22-15-17(32-14-6-13-27-23-9-4-5-12-26-23)10-11-19(22)21(16-24(29)30)18-7-2-3-8-20(18)25(28)31/h2-5,7-12,15,21H,6,13-14,16H2,1H3,(H,26,27)(H,29,30)
InChIKeyDMEPAQUAMBNPFG-UHFFFAOYSA-N
MW431.49 g/mol
LogP4.16
Rot. Bonds8

About 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid

2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid (PubChem CID 68558082) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
PubChem CID68558082
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid
SMILESCN1C(=O)c2ccccc2C(CC(=O)O)c2ccc(OCCCNc3ccccn3)cc21
InChIInChI=1S/C25H25N3O4/c1-28-22-15-17(32-14-6-13-27-23-9-4-5-12-26-23)10-11-19(22)21(16-24(29)30)18-7-2-3-8-20(18)25(28)31/h2-5,7-12,15,21H,6,13-14,16H2,1H3,(H,26,27)(H,29,30)
InChIKeyDMEPAQUAMBNPFG-UHFFFAOYSA-N
XLogP4.16
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
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 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
The IUPAC name of 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid (CID 68558082) is 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid.
What is the SMILES notation for 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
The canonical SMILES for 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid is CN1C(=O)c2ccccc2C(CC(=O)O)c2ccc(OCCCNc3ccccn3)cc21.
What is the InChIKey of 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
The InChIKey is DMEPAQUAMBNPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-28-22-15-17(32-14-6-13-27-23-9-4-5-12-26-23)10-11-19(22)21(16-24(29)30)18-7-2-3-8-20(18)25(28)31/h2-5,7-12,15,21H,6,13-14,16H2,1H3,(H,26,27)(H,29,30).
What are the key properties of 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid?
2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid has a molecular weight of 431.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-6-oxo-3-[3-(pyridin-2-ylamino)propoxy]-11H-benzo[c][1]benzazepin-11-yl]acetic acid is sourced from PubChem (CID 68558082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).