cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone

C26H38N2O2 — CID 58277888

IUPACcyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCC(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)C1
InChIInChI=1S/C26H38N2O2/c29-25(23-6-3-13-28(18-23)26(30)21-4-1-5-21)17-19-9-10-20-11-14-27(24-7-2-8-24)15-12-22(20)16-19/h9-10,16,21,23-25,29H,1-8,11-15,17-18H2
InChIKeySDEJSNMNULITNO-UHFFFAOYSA-N
MW410.60 g/mol
LogP3.58
Rot. Bonds5

About cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone

cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 58277888) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID58277888
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Namecyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESO=C(C1CCC1)N1CCCC(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)C1
InChIInChI=1S/C26H38N2O2/c29-25(23-6-3-13-28(18-23)26(30)21-4-1-5-21)17-19-9-10-20-11-14-27(24-7-2-8-24)15-12-22(20)16-19/h9-10,16,21,23-25,29H,1-8,11-15,17-18H2
InChIKeySDEJSNMNULITNO-UHFFFAOYSA-N
XLogP3.58
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.60
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone (CID 58277888) is cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone is O=C(C1CCC1)N1CCCC(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)C1.
What is the InChIKey of cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is SDEJSNMNULITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2/c29-25(23-6-3-13-28(18-23)26(30)21-4-1-5-21)17-19-9-10-20-11-14-27(24-7-2-8-24)15-12-22(20)16-19/h9-10,16,21,23-25,29H,1-8,11-15,17-18H2.
What are the key properties of cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone?
cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 410.60 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 58277888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).