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

C25H38N2O3 — CID 58277809

IUPAC1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCCC(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)C1
InChIInChI=1S/C25H38N2O3/c1-25(2,30)24(29)27-12-4-5-21(17-27)23(28)16-18-8-9-19-10-13-26(22-6-3-7-22)14-11-20(19)15-18/h8-9,15,21-23,28,30H,3-7,10-14,16-17H2,1-2H3
InChIKeyWLYYLNUIGCYWTM-UHFFFAOYSA-N
MW414.59 g/mol
LogP2.55
Rot. Bonds5

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

1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 58277809) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
PubChem CID58277809
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one
SMILESCC(C)(O)C(=O)N1CCCC(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)C1
InChIInChI=1S/C25H38N2O3/c1-25(2,30)24(29)27-12-4-5-21(17-27)23(28)16-18-8-9-19-10-13-26(22-6-3-7-22)14-11-20(19)15-18/h8-9,15,21-23,28,30H,3-7,10-14,16-17H2,1-2H3
InChIKeyWLYYLNUIGCYWTM-UHFFFAOYSA-N
XLogP2.55
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 58277809) is 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CC(C)(O)C(=O)N1CCCC(C(O)Cc2ccc3c(c2)CCN(C2CCC2)CC3)C1.
What is the InChIKey of 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is WLYYLNUIGCYWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3/c1-25(2,30)24(29)27-12-4-5-21(17-27)23(28)16-18-8-9-19-10-13-26(22-6-3-7-22)14-11-20(19)15-18/h8-9,15,21-23,28,30H,3-7,10-14,16-17H2,1-2H3.
What are the key properties of 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one?
1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 414.59 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-hydroxyethyl]piperidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 58277809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).