3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride

C26H35Cl2N3O2 — CID 18620768

IUPAC3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
SMILESCC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccccn2)CC3)CC1.Cl.Cl
InChIInChI=1S/C26H33N3O2.2ClH/c1-20(30)29-16-9-21(10-17-29)5-8-26(31)24-7-6-22-11-14-28(15-12-23(22)18-24)19-25-4-2-3-13-27-25;;/h2-4,6-7,13,18,21H,5,8-12,14-17,19H2,1H3;2*1H
InChIKeyUEOCLDPEVSMVSQ-UHFFFAOYSA-N
MW492.49 g/mol
LogP4.75
Rot. Bonds6

About 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride

3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride (PubChem CID 18620768) has the molecular formula C26H35Cl2N3O2 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
PubChem CID18620768
Molecular FormulaC26H35Cl2N3O2
Molecular Weight492.49 g/mol
Exact Mass491.21
IUPAC Name3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
SMILESCC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccccn2)CC3)CC1.Cl.Cl
InChIInChI=1S/C26H33N3O2.2ClH/c1-20(30)29-16-9-21(10-17-29)5-8-26(31)24-7-6-22-11-14-28(15-12-23(22)18-24)19-25-4-2-3-13-27-25;;/h2-4,6-7,13,18,21H,5,8-12,14-17,19H2,1H3;2*1H
InChIKeyUEOCLDPEVSMVSQ-UHFFFAOYSA-N
XLogP4.75
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-(1-methylpiperidin-4-yl)propan-1-one;dihydrochloride
CID 18620857
3-(1-acetylpiperidin-4-yl)-1-[2-[(4-fluorophenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepin-8-yl]propan-1-one;hydrochloride
CID 139815100
4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one
CID 18620720
actinium;3-piperidin-1-id-4-yl-1-[3-(pyridin-4-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride
CID 158669538
1-[3-[(4-methoxyphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-(4-phenylbenzoyl)piperidin-4-yl]propan-1-one
CID 18620848
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
4-(1-benzylpiperidin-4-yl)-1-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]butan-1-one;dihydrochloride
CID 18620996
1-[3-[(2-chlorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-[1-[(2-methylphenyl)methyl]piperidin-4-yl]butan-1-one;dihydrochloride
CID 18620776
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 122132422
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18621089
methyl 4-[[4-[4-(3-benzyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-oxobutyl]piperidin-1-yl]methyl]benzoate;dihydrochloride
CID 18621055
2-[[4-[4-[3-[(2-methylphenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-oxobutyl]piperidin-1-yl]methyl]benzamide
CID 18621001

Frequently Asked Questions

What is the IUPAC name of 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride (CID 18620768) is 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride is CC(=O)N1CCC(CCC(=O)c2ccc3c(c2)CCN(Cc2ccccn2)CC3)CC1.Cl.Cl.
What is the InChIKey of 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?
The InChIKey is UEOCLDPEVSMVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2.2ClH/c1-20(30)29-16-9-21(10-17-29)5-8-26(31)24-7-6-22-11-14-28(15-12-23(22)18-24)19-25-4-2-3-13-27-25;;/h2-4,6-7,13,18,21H,5,8-12,14-17,19H2,1H3;2*1H.
What are the key properties of 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride?
3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride has a molecular weight of 492.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-acetylpiperidin-4-yl)-1-[3-(pyridin-2-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 18620768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).