[3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone

C46H54N2O6 — CID 10190515

IUPAC[3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CC(C(=O)N3CCC(Cc4ccccc4)CC3)C2C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C46H54N2O6/c1-51-39-16-15-35(28-40(39)52-2)43-37-30-42(54-4)41(53-3)29-36(37)27-38(45(49)47-21-17-33(18-22-47)25-31-11-7-5-8-12-31)44(43)46(50)48-23-19-34(20-24-48)26-32-13-9-6-10-14-32/h5-16,28-30,33-34,38,43-44H,17-27H2,1-4H3
InChIKeySTXFPYWKHJRYEA-UHFFFAOYSA-N
MW730.95 g/mol
LogP7.60
Rot. Bonds11

About [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone

[3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone (PubChem CID 10190515) has the molecular formula C46H54N2O6 and a molecular weight of 730.95 g/mol. Its IUPAC name is [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone
PubChem CID10190515
Molecular FormulaC46H54N2O6
Molecular Weight730.95 g/mol
Exact Mass730.40
IUPAC Name[3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone
SMILESCOc1ccc(C2c3cc(OC)c(OC)cc3CC(C(=O)N3CCC(Cc4ccccc4)CC3)C2C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC
InChIInChI=1S/C46H54N2O6/c1-51-39-16-15-35(28-40(39)52-2)43-37-30-42(54-4)41(53-3)29-36(37)27-38(45(49)47-21-17-33(18-22-47)25-31-11-7-5-8-12-31)44(43)46(50)48-23-19-34(20-24-48)26-32-13-9-6-10-14-32/h5-16,28-30,33-34,38,43-44H,17-27H2,1-4H3
InChIKeySTXFPYWKHJRYEA-UHFFFAOYSA-N
XLogP7.60
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.95
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone with MolForge

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Related Compounds

4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
CID 94011806
2-(4-benzylpiperidin-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-oxoacetamide
CID 108506198
(3R,4S)-4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-(4-methylsulfanylphenyl)-3,4-dihydroisoquinolin-1-one
CID 98186625
13-(4-benzylpiperidine-1-carbonyl)-2,3-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 15999344
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
2-[5-(aminomethyl)-2-methoxyphenoxy]-1-(4-benzylpiperidin-1-yl)ethanone
CID 139677549
13-(4-benzylpiperidine-1-carbonyl)-10,11-dimethoxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 20853122
N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 51343527
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
4-(4-benzylpiperidine-1-carbonyl)-6,7-dimethoxy-2-methyl-3-pyridin-3-yl-3,4-dihydroisoquinolin-1-one
CID 15996596
(4-benzylpiperidin-1-yl)-(3-methoxy-5-methylthiophen-2-yl)methanone
CID 68628444

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone?
The IUPAC name of [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone (CID 10190515) is [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone is COc1ccc(C2c3cc(OC)c(OC)cc3CC(C(=O)N3CCC(Cc4ccccc4)CC3)C2C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC.
What is the InChIKey of [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone?
The InChIKey is STXFPYWKHJRYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N2O6/c1-51-39-16-15-35(28-40(39)52-2)43-37-30-42(54-4)41(53-3)29-36(37)27-38(45(49)47-21-17-33(18-22-47)25-31-11-7-5-8-12-31)44(43)46(50)48-23-19-34(20-24-48)26-32-13-9-6-10-14-32/h5-16,28-30,33-34,38,43-44H,17-27H2,1-4H3.
What are the key properties of [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone?
[3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone has a molecular weight of 730.95 g/mol, XLogP of 7.60, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzylpiperidine-1-carbonyl)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]-(4-benzylpiperidin-1-yl)methanone is sourced from PubChem (CID 10190515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).