cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone

C30H39N3O3 — CID 57433144

IUPACcyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCN(c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C30H39N3O3/c34-30(24-9-2-1-3-10-24)33-25(15-14-23-8-4-5-11-26(23)33)22-31-16-18-32(19-17-31)27-12-6-13-28-29(27)36-21-7-20-35-28/h4-6,8,11-13,24-25H,1-3,7,9-10,14-22H2
InChIKeyYNBALIXLLXCGCT-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.90
Rot. Bonds4

About cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone

cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone (PubChem CID 57433144) has the molecular formula C30H39N3O3 and a molecular weight of 489.66 g/mol. Its IUPAC name is cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
PubChem CID57433144
Molecular FormulaC30H39N3O3
Molecular Weight489.66 g/mol
Exact Mass489.30
IUPAC Namecyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
SMILESO=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCN(c2cccc3c2OCCCO3)CC1
InChIInChI=1S/C30H39N3O3/c34-30(24-9-2-1-3-10-24)33-25(15-14-23-8-4-5-11-26(23)33)22-31-16-18-32(19-17-31)27-12-6-13-28-29(27)36-21-7-20-35-28/h4-6,8,11-13,24-25H,1-3,7,9-10,14-22H2
InChIKeyYNBALIXLLXCGCT-UHFFFAOYSA-N
XLogP4.90
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

cyclohexyl-[2-[(4-quinolin-8-ylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 10140004
1-[4-[4-[[1-(cyclohexanecarbonyl)-3,4-dihydro-2H-quinolin-2-yl]methyl]piperazin-1-yl]indol-1-yl]ethanone
CID 10228687
[2-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone
CID 57433210
cyclohexyl-[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-2,3-dihydroindol-1-yl]methanone
CID 10181887
[2-[[2-(4-chlorophenyl)piperidin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-cyclohexylmethanone
CID 57433192
cyclohexyl-[2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone
CID 91601495
[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 57433155
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-4-[(3-phenylphenyl)methyl]piperazine
CID 10873075
cyclopentyl(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 110712921
ethane;methyl 2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]acetate
CID 69265331
[2-[[4-(1H-indol-4-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]-(3-methoxyphenyl)methanone
CID 57433178

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?
The IUPAC name of cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone (CID 57433144) is cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone is O=C(C1CCCCC1)N1c2ccccc2CCC1CN1CCN(c2cccc3c2OCCCO3)CC1.
What is the InChIKey of cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?
The InChIKey is YNBALIXLLXCGCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3/c34-30(24-9-2-1-3-10-24)33-25(15-14-23-8-4-5-11-26(23)33)22-31-16-18-32(19-17-31)27-12-6-13-28-29(27)36-21-7-20-35-28/h4-6,8,11-13,24-25H,1-3,7,9-10,14-22H2.
What are the key properties of cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone?
cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone has a molecular weight of 489.66 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)piperazin-1-yl]methyl]-3,4-dihydro-2H-quinolin-1-yl]methanone is sourced from PubChem (CID 57433144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).