7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

C26H34N2O3S — CID 19803897

IUPAC7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
SMILESCc1cc(CCCN2CCCC(CN3CCc4cc5c(cc4CC3=O)OCO5)C2)c(C)s1
InChIInChI=1S/C26H34N2O3S/c1-18-11-21(19(2)32-18)6-4-9-27-8-3-5-20(15-27)16-28-10-7-22-12-24-25(31-17-30-24)13-23(22)14-26(28)29/h11-13,20H,3-10,14-17H2,1-2H3
InChIKeyDHIFYDZGLOYVLL-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.37
Rot. Bonds6

About 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one

7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (PubChem CID 19803897) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.

Molecular Properties

Compound Name7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
PubChem CID19803897
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one
SMILESCc1cc(CCCN2CCCC(CN3CCc4cc5c(cc4CC3=O)OCO5)C2)c(C)s1
InChIInChI=1S/C26H34N2O3S/c1-18-11-21(19(2)32-18)6-4-9-27-8-3-5-20(15-27)16-28-10-7-22-12-24-25(31-17-30-24)13-23(22)14-26(28)29/h11-13,20H,3-10,14-17H2,1-2H3
InChIKeyDHIFYDZGLOYVLL-UHFFFAOYSA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The IUPAC name of 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one (CID 19803897) is 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one.
What is the SMILES notation for 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The canonical SMILES for 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is Cc1cc(CCCN2CCCC(CN3CCc4cc5c(cc4CC3=O)OCO5)C2)c(C)s1.
What is the InChIKey of 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
The InChIKey is DHIFYDZGLOYVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-18-11-21(19(2)32-18)6-4-9-27-8-3-5-20(15-27)16-28-10-7-22-12-24-25(31-17-30-24)13-23(22)14-26(28)29/h11-13,20H,3-10,14-17H2,1-2H3.
What are the key properties of 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one?
7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one has a molecular weight of 454.64 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[1-[3-(2,5-dimethylthiophen-3-yl)propyl]piperidin-3-yl]methyl]-8,9-dihydro-5H-[1,3]dioxolo[4,5-h][3]benzazepin-6-one is sourced from PubChem (CID 19803897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).