6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

C24H30N2O6 — CID 154700002

IUPAC6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C24H30N2O6/c1-25(23-21(29)19(27)20(28)22(32-23)24(30)31)13-6-14-26-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)26/h2-5,7-10,19-23,27-29H,6,11-14H2,1H3,(H,30,31)
InChIKeyUSQMVWGMFYLMOY-UHFFFAOYSA-N
MW442.51 g/mol
LogP1.14
Rot. Bonds6

About 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 154700002) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID154700002
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(CCCN1c2ccccc2CCc2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C24H30N2O6/c1-25(23-21(29)19(27)20(28)22(32-23)24(30)31)13-6-14-26-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)26/h2-5,7-10,19-23,27-29H,6,11-14H2,1H3,(H,30,31)
InChIKeyUSQMVWGMFYLMOY-UHFFFAOYSA-N
XLogP1.14
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 154700002) is 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(CCCN1c2ccccc2CCc2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is USQMVWGMFYLMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-25(23-21(29)19(27)20(28)22(32-23)24(30)31)13-6-14-26-17-9-4-2-7-15(17)11-12-16-8-3-5-10-18(16)26/h2-5,7-10,19-23,27-29H,6,11-14H2,1H3,(H,30,31).
What are the key properties of 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 442.51 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-methylamino]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 154700002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).