1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one

C44H57N3O8 — CID 73462590

IUPAC1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one
SMILESCOc1cc(C#CC=CC(=O)N2CCC(CC(CC3CCN(C(=O)C=CC#Cc4cc(OC)c(OC)c(OC)c4)CC3)CN(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C44H57N3O8/c1-45(2)31-36(25-32-17-21-46(22-18-32)41(48)15-11-9-13-34-27-37(50-3)43(54-7)38(28-34)51-4)26-33-19-23-47(24-20-33)42(49)16-12-10-14-35-29-39(52-5)44(55-8)40(30-35)53-6/h11-12,15-16,27-30,32-33,36H,17-26,31H2,1-8H3
InChIKeyQBSVZTFHXKCCQJ-UHFFFAOYSA-N
MW755.95 g/mol
LogP5.69
Rot. Bonds14

About 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one

1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one (PubChem CID 73462590) has the molecular formula C44H57N3O8 and a molecular weight of 755.95 g/mol. Its IUPAC name is 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one.

Molecular Properties

Compound Name1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one
PubChem CID73462590
Molecular FormulaC44H57N3O8
Molecular Weight755.95 g/mol
Exact Mass755.41
IUPAC Name1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one
SMILESCOc1cc(C#CC=CC(=O)N2CCC(CC(CC3CCN(C(=O)C=CC#Cc4cc(OC)c(OC)c(OC)c4)CC3)CN(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C44H57N3O8/c1-45(2)31-36(25-32-17-21-46(22-18-32)41(48)15-11-9-13-34-27-37(50-3)43(54-7)38(28-34)51-4)26-33-19-23-47(24-20-33)42(49)16-12-10-14-35-29-39(52-5)44(55-8)40(30-35)53-6/h11-12,15-16,27-30,32-33,36H,17-26,31H2,1-8H3
InChIKeyQBSVZTFHXKCCQJ-UHFFFAOYSA-N
XLogP5.69
TPSA99.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.95
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one with MolForge

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Related Compounds

5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoic acid
CID 54023522
1-[4-[[methyl-[[1-[3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-enoyl]piperidin-4-yl]methyl]amino]methyl]piperidin-1-yl]-3-(6,7,8-trimethoxynaphthalen-2-yl)prop-2-en-1-one;hydrochloride
CID 69492398
(E)-5-(dimethylamino)-4-[(dimethylamino)methyl]-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-one
CID 5477763
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]prop-2-en-1-one
CID 122147966
[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
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
[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
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-ynoyl]piperazin-1-yl]propyl]piperazin-1-yl]prop-2-yn-1-one
CID 15491071
(2E,4E,6E)-1-piperidin-1-yl-7-(3,4,5-trimethoxyphenyl)hepta-2,4,6-trien-1-one
CID 118715509
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119541516

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one?
The IUPAC name of 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one (CID 73462590) is 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one.
What is the SMILES notation for 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one?
The canonical SMILES for 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one is COc1cc(C#CC=CC(=O)N2CCC(CC(CC3CCN(C(=O)C=CC#Cc4cc(OC)c(OC)c(OC)c4)CC3)CN(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one?
The InChIKey is QBSVZTFHXKCCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N3O8/c1-45(2)31-36(25-32-17-21-46(22-18-32)41(48)15-11-9-13-34-27-37(50-3)43(54-7)38(28-34)51-4)26-33-19-23-47(24-20-33)42(49)16-12-10-14-35-29-39(52-5)44(55-8)40(30-35)53-6/h11-12,15-16,27-30,32-33,36H,17-26,31H2,1-8H3.
What are the key properties of 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one?
1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one has a molecular weight of 755.95 g/mol, XLogP of 5.69, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(dimethylamino)methyl]-3-[1-[5-(3,4,5-trimethoxyphenyl)pent-2-en-4-ynoyl]piperidin-4-yl]propyl]piperidin-1-yl]-5-(3,4,5-trimethoxyphenyl)pent-2-en-4-yn-1-one is sourced from PubChem (CID 73462590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).