[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone

C48H61N3O8 — CID 142647399

IUPAC[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
SMILESCOc1cc(-c2ccc(C(=O)N3CCC(C(C(C)CN(C)C)C4CCN(C(=O)c5ccc(-c6cc(OC)c(OC)c(OC)c6)cc5)CC4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C48H61N3O8/c1-31(30-49(2)3)44(34-18-22-50(23-19-34)47(52)36-14-10-32(11-15-36)38-26-40(54-4)45(58-8)41(27-38)55-5)35-20-24-51(25-21-35)48(53)37-16-12-33(13-17-37)39-28-42(56-6)46(59-9)43(29-39)57-7/h10-17,26-29,31,34-35,44H,18-25,30H2,1-9H3
InChIKeyGADDAMCNGCQIGK-UHFFFAOYSA-N
MW808.03 g/mol
LogP8.29
Rot. Bonds15

About [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone

[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone (PubChem CID 142647399) has the molecular formula C48H61N3O8 and a molecular weight of 808.03 g/mol. Its IUPAC name is [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
PubChem CID142647399
Molecular FormulaC48H61N3O8
Molecular Weight808.03 g/mol
Exact Mass807.45
IUPAC Name[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
SMILESCOc1cc(-c2ccc(C(=O)N3CCC(C(C(C)CN(C)C)C4CCN(C(=O)c5ccc(-c6cc(OC)c(OC)c(OC)c6)cc5)CC4)CC3)cc2)cc(OC)c1OC
InChIInChI=1S/C48H61N3O8/c1-31(30-49(2)3)44(34-18-22-50(23-19-34)47(52)36-14-10-32(11-15-36)38-26-40(54-4)45(58-8)41(27-38)55-5)35-20-24-51(25-21-35)48(53)37-16-12-33(13-17-37)39-28-42(56-6)46(59-9)43(29-39)57-7/h10-17,26-29,31,34-35,44H,18-25,30H2,1-9H3
InChIKeyGADDAMCNGCQIGK-UHFFFAOYSA-N
XLogP8.29
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.03
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone with MolForge

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Related Compounds

[4-[[4-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]phenyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 15491077
[4-[2-(dimethylamino)-3-[1-[4-methyl-3-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-methyl-3-(3,4,5-trimethoxyphenyl)phenyl]methanone;hydrochloride
CID 18770428
[4-[[6-[[4-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]piperazin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone
CID 18770400
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-methoxypiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110725274
[4-(3,5-difluoro-4-methoxyphenyl)phenyl]-[(4S)-4-methylazepan-1-yl]methanone
CID 126442579
3,3-bis(4-methoxyphenyl)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421626
phenyl-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1010280
[4-[3-[4-[4-(4-ethoxy-3,5-dimethoxyphenyl)benzoyl]piperazin-1-yl]propyl]piperazin-1-yl]-[4-(4-ethoxy-3,5-dimethoxyphenyl)phenyl]methanone;methanesulfonic acid
CID 10373456
4-(dimethylamino)-N-[1-(3,4,5-trimethoxybenzoyl)piperidin-4-yl]benzamide
CID 108557899
(4-methylphenyl)-[(3R)-3-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1457150

Frequently Asked Questions

What is the IUPAC name of [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
The IUPAC name of [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone (CID 142647399) is [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone.
What is the SMILES notation for [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
The canonical SMILES for [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone is COc1cc(-c2ccc(C(=O)N3CCC(C(C(C)CN(C)C)C4CCN(C(=O)c5ccc(-c6cc(OC)c(OC)c(OC)c6)cc5)CC4)CC3)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
The InChIKey is GADDAMCNGCQIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61N3O8/c1-31(30-49(2)3)44(34-18-22-50(23-19-34)47(52)36-14-10-32(11-15-36)38-26-40(54-4)45(58-8)41(27-38)55-5)35-20-24-51(25-21-35)48(53)37-16-12-33(13-17-37)39-28-42(56-6)46(59-9)43(29-39)57-7/h10-17,26-29,31,34-35,44H,18-25,30H2,1-9H3.
What are the key properties of [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone?
[4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone has a molecular weight of 808.03 g/mol, XLogP of 8.29, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(dimethylamino)-2-methyl-1-[1-[4-(3,4,5-trimethoxyphenyl)benzoyl]piperidin-4-yl]propyl]piperidin-1-yl]-[4-(3,4,5-trimethoxyphenyl)phenyl]methanone is sourced from PubChem (CID 142647399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).