1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride

C28H40Cl2N4O2 — CID 12831241

IUPAC1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccccc31)CC2
InChIInChI=1S/C28H36N4O.2ClH.H2O/c33-27-28(32-19-6-5-12-26(32)29-27)15-20-30(21-16-28)17-7-18-31-24-10-3-1-8-22(24)13-14-23-9-2-4-11-25(23)31;;;/h1-4,8-11,26H,5-7,12-21H2,(H,29,33);2*1H;1H2
InChIKeyNRDMDSIVRNJGNY-UHFFFAOYSA-N
MW535.56 g/mol
LogP4.11
Rot. Bonds4

About 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride

1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride (PubChem CID 12831241) has the molecular formula C28H40Cl2N4O2 and a molecular weight of 535.56 g/mol. Its IUPAC name is 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride
PubChem CID12831241
Molecular FormulaC28H40Cl2N4O2
Molecular Weight535.56 g/mol
Exact Mass534.25
IUPAC Name1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccccc31)CC2
InChIInChI=1S/C28H36N4O.2ClH.H2O/c33-27-28(32-19-6-5-12-26(32)29-27)15-20-30(21-16-28)17-7-18-31-24-10-3-1-8-22(24)13-14-23-9-2-4-11-25(23)31;;;/h1-4,8-11,26H,5-7,12-21H2,(H,29,33);2*1H;1H2
InChIKeyNRDMDSIVRNJGNY-UHFFFAOYSA-N
XLogP4.11
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.56
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride with MolForge

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Related Compounds

11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
2-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-4-yl]acetic acid
CID 22998296
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-3-yl]ethanone;hydrochloride
CID 159118932
1-[1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidin-2-yl]ethenol
CID 20657930
11-(3-piperidin-1-ylpropyl)-5,6-dihydrobenzo[b][1]benzazepin-2-amine
CID 89190385
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-(4-methylphenyl)piperidin-4-ol
CID 20657928
1-[3-[4-(13-hydroxytridecyl)piperidin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 118719930
2-[3-[4-(2-methylphenyl)piperazin-1-yl]propyl]-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridine-1,3-dione;hydrochloride
CID 52941712
1-(3-pyrrolidin-1-ylpropyl)-2,3-dihydroindole
CID 82081939
1-[3-[4-[4-(1,2-oxazolidin-2-yl)butyl]piperidin-1-yl]propyl]-3,4-dihydroquinolin-2-one
CID 146627449
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride?
The IUPAC name of 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride (CID 12831241) is 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride.
What is the SMILES notation for 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride?
The canonical SMILES for 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride is Cl.Cl.O.O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccccc31)CC2.
What is the InChIKey of 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride?
The InChIKey is NRDMDSIVRNJGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O.2ClH.H2O/c33-27-28(32-19-6-5-12-26(32)29-27)15-20-30(21-16-28)17-7-18-31-24-10-3-1-8-22(24)13-14-23-9-2-4-11-25(23)31;;;/h1-4,8-11,26H,5-7,12-21H2,(H,29,33);2*1H;1H2.
What are the key properties of 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride?
1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride has a molecular weight of 535.56 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]spiro[1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridine-3,4'-piperidine]-2-one;hydrate;dihydrochloride is sourced from PubChem (CID 12831241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).