7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

C49H65BrClN5O6 — CID 157197160

IUPAC7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.COc1ccccc1N1CCNCC1.Cl.O=C1CCc2ccc(OCCCCBr)cc2C1
InChIInChI=1S/C24H31N3O3.C14H17BrO2.C11H16N2O.ClH/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20;15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28);4,6,10H,1-3,5,7-9H2;2-5,12H,6-9H2,1H3;1H
InChIKeyFCSSZZJQIKJBPP-UHFFFAOYSA-N
MW935.44 g/mol
LogP8.39
Rot. Bonds15

About 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride

7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (PubChem CID 157197160) has the molecular formula C49H65BrClN5O6 and a molecular weight of 935.44 g/mol. Its IUPAC name is 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.

Molecular Properties

Compound Name7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
PubChem CID157197160
Molecular FormulaC49H65BrClN5O6
Molecular Weight935.44 g/mol
Exact Mass933.38
IUPAC Name7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
SMILESCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.COc1ccccc1N1CCNCC1.Cl.O=C1CCc2ccc(OCCCCBr)cc2C1
InChIInChI=1S/C24H31N3O3.C14H17BrO2.C11H16N2O.ClH/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20;15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28);4,6,10H,1-3,5,7-9H2;2-5,12H,6-9H2,1H3;1H
InChIKeyFCSSZZJQIKJBPP-UHFFFAOYSA-N
XLogP8.39
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.44
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride with MolForge

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Related Compounds

(2-oxo-3,4-dihydro-1H-quinolin-7-yl) 4-[4-(2-methoxyphenyl)piperazin-1-yl]butanoate
CID 57420171
1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene
CID 158467233
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[4-[4-(4-methoxy-1,2-benzothiazol-3-yl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 25151017
7-[4-[4-[2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66633428
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
3-methyl-2-[[2-[2-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]phenoxy]acetyl]amino]butanoic acid
CID 68570533
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
6-[3-[4-(2-methylphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 14289489
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The IUPAC name of 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride (CID 157197160) is 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride.
What is the SMILES notation for 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The canonical SMILES for 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1.COc1ccccc1N1CCNCC1.Cl.O=C1CCc2ccc(OCCCCBr)cc2C1.
What is the InChIKey of 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
The InChIKey is FCSSZZJQIKJBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3.C14H17BrO2.C11H16N2O.ClH/c1-29-23-7-3-2-6-22(23)27-15-13-26(14-16-27)12-4-5-17-30-20-10-8-19-9-11-24(28)25-21(19)18-20;15-7-1-2-8-17-14-6-4-11-3-5-13(16)9-12(11)10-14;1-14-11-5-3-2-4-10(11)13-8-6-12-7-9-13;/h2-3,6-8,10,18H,4-5,9,11-17H2,1H3,(H,25,28);4,6,10H,1-3,5,7-9H2;2-5,12H,6-9H2,1H3;1H.
What are the key properties of 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride?
7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride has a molecular weight of 935.44 g/mol, XLogP of 8.39, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride is sourced from PubChem (CID 157197160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).