5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene

C26H32N2O4 — CID 142005648

IUPAC5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene
SMILESC=CC.CC(C)CC(CC(=O)O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O4.C3H6/c1-14(2)12-15(13-20(26)27)22(28)24-21-18-10-5-4-8-16(18)17-9-6-7-11-19(17)25(3)23(21)29;1-3-2/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,28)(H,26,27);3H,1H2,2H3
InChIKeyXHFODUSGTOYBDE-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.82
Rot. Bonds6

About 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene

5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene (PubChem CID 142005648) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene.

Molecular Properties

Compound Name5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene
PubChem CID142005648
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene
SMILESC=CC.CC(C)CC(CC(=O)O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C23H26N2O4.C3H6/c1-14(2)12-15(13-20(26)27)22(28)24-21-18-10-5-4-8-16(18)17-9-6-7-11-19(17)25(3)23(21)29;1-3-2/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,28)(H,26,27);3H,1H2,2H3
InChIKeyXHFODUSGTOYBDE-UHFFFAOYSA-N
XLogP4.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene?
The IUPAC name of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene (CID 142005648) is 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene.
What is the SMILES notation for 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene?
The canonical SMILES for 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene is C=CC.CC(C)CC(CC(=O)O)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene?
The InChIKey is XHFODUSGTOYBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4.C3H6/c1-14(2)12-15(13-20(26)27)22(28)24-21-18-10-5-4-8-16(18)17-9-6-7-11-19(17)25(3)23(21)29;1-3-2/h4-11,14-15,21H,12-13H2,1-3H3,(H,24,28)(H,26,27);3H,1H2,2H3.
What are the key properties of 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene?
5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene has a molecular weight of 436.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(5-methyl-6-oxo-7H-benzo[d][1]benzazepin-7-yl)carbamoyl]hexanoic acid;prop-1-ene is sourced from PubChem (CID 142005648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).