[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone

C33H38N2O2 — CID 68502756

IUPAC[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCC(Oc2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C33H38N2O2/c36-33(28-12-10-26(11-13-28)25-6-2-1-3-7-25)35-22-18-31(19-23-35)37-32-15-14-27-16-20-34(21-17-29(27)24-32)30-8-4-5-9-30/h1-3,6-7,10-15,24,30-31H,4-5,8-9,16-23H2
InChIKeyMPZCVGGXXUJJFA-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.38
Rot. Bonds5

About [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone

[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 68502756) has the molecular formula C33H38N2O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone
PubChem CID68502756
Molecular FormulaC33H38N2O2
Molecular Weight494.68 g/mol
Exact Mass494.29
IUPAC Name[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone
SMILESO=C(c1ccc(-c2ccccc2)cc1)N1CCC(Oc2ccc3c(c2)CCN(C2CCCC2)CC3)CC1
InChIInChI=1S/C33H38N2O2/c36-33(28-12-10-26(11-13-28)25-6-2-1-3-7-25)35-22-18-31(19-23-35)37-32-15-14-27-16-20-34(21-17-29(27)24-32)30-8-4-5-9-30/h1-3,6-7,10-15,24,30-31H,4-5,8-9,16-23H2
InChIKeyMPZCVGGXXUJJFA-UHFFFAOYSA-N
XLogP6.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69453174
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-cyclohexylmethanone
CID 68509579
7-[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidine-1-carbonyl]-3H-1-benzofuran-2-one
CID 71205971
piperidin-1-yl-[4-[1-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]piperidin-4-yl]oxyphenyl]methanone
CID 42592489
(4-cyclopentylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 55584193
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 11538325
[4-[(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl] N,N-diethylcarbamate
CID 89370753
1-(4-cyclobutylpiperazin-1-yl)-2-(6-cyclopentyloxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 24751227
[4-(4-methylphenoxy)piperidin-1-yl]-phenylmethanone
CID 110397046
(4-cyclopentylpiperazin-1-yl)-[6-(1-propan-2-ylpiperidin-4-yl)oxynaphthalen-2-yl]methanone
CID 69067801
3-cyclobutyl-7-[(3S)-pyrrolidin-3-yl]oxy-1,2,4,5-tetrahydro-3-benzazepine
CID 68503277
[4-[1-(oxan-4-yl)piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 26314860

Frequently Asked Questions

What is the IUPAC name of [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone (CID 68502756) is [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone is O=C(c1ccc(-c2ccccc2)cc1)N1CCC(Oc2ccc3c(c2)CCN(C2CCCC2)CC3)CC1.
What is the InChIKey of [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is MPZCVGGXXUJJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O2/c36-33(28-12-10-26(11-13-28)25-6-2-1-3-7-25)35-22-18-31(19-23-35)37-32-15-14-27-16-20-34(21-17-29(27)24-32)30-8-4-5-9-30/h1-3,6-7,10-15,24,30-31H,4-5,8-9,16-23H2.
What are the key properties of [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone?
[4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 494.68 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]piperidin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 68502756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).