1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride

C28H42Cl2N4O2 — CID 23476

IUPAC1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride
SMILESCl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1.O
InChIInChI=1S/C28H38N4O.2ClH.H2O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;;;/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);2*1H;1H2
InChIKeyDQZZUZZSEFHBSL-UHFFFAOYSA-N
MW537.58 g/mol
LogP4.14
Rot. Bonds6

About 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride

1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride (PubChem CID 23476) has the molecular formula C28H42Cl2N4O2 and a molecular weight of 537.58 g/mol. Its IUPAC name is 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride.

Molecular Properties

Compound Name1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride
PubChem CID23476
Molecular FormulaC28H42Cl2N4O2
Molecular Weight537.58 g/mol
Exact Mass536.27
IUPAC Name1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride
SMILESCl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1.O
InChIInChI=1S/C28H38N4O.2ClH.H2O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;;;/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);2*1H;1H2
InChIKeyDQZZUZZSEFHBSL-UHFFFAOYSA-N
XLogP4.14
TPSA84.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride with MolForge

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Related Compounds

Carpipramine
CID 2580
Clocapramine
CID 2793
4-(Phenylamino)-1-(phenylmethyl)-4-piperidinecarboxamide
CID 70668
1-[3-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;dihydrochloride
CID 11577221
1-Piperidineacetamide, N,N'-(methylenedi-4,1-phenylene)bis-
CID 173689
1-[2-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-oxoethyl]piperidine-4-carboxamide
CID 666300
1-(10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 667729
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpiperidin-1-yl)ethanone
CID 738371
1-(5,6-Dihydrobenzo[b][1]benzazepin-11-yl)-2-piperidin-1-ylethanone
CID 777341
1-{[N-(2-phenylphenyl)carbamoyl]methyl}-4-piperidylpiperidine-4-carboxamide
CID 1252576
2-Diethylamino-N-[5-(2-diethylamino-acetyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-acetamide
CID 9549497
3-Diethylamino-N-[5-(2-diethylamino-acetyl)-10,11-dihydro-5H-dibenzo[b,f]azepin-3-yl]-propionamide
CID 9551659

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride?
The IUPAC name of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride (CID 23476) is 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride.
What is the SMILES notation for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride?
The canonical SMILES for 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride is Cl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccccc32)CC1.O.
What is the InChIKey of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride?
The InChIKey is DQZZUZZSEFHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O.2ClH.H2O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32;;;/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33);2*1H;1H2.
What are the key properties of 1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride?
1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride has a molecular weight of 537.58 g/mol, XLogP of 4.14, 6 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]-4-piperidin-1-ylpiperidine-4-carboxamide;hydrate;dihydrochloride is sourced from PubChem (CID 23476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).