N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine

C41H45FN4O2 — CID 142218017

IUPACN-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine
SMILESC=C/C=C(\C=C/C)N(Cc1ccnc(-c2cc(C=C)c(OC)c(OC)c2)c1)C1CCN(Cc2ccnc(-c3ccc(C)c(F)c3)c2)CC1
InChIInChI=1S/C41H45FN4O2/c1-7-10-35(11-8-2)46(28-31-15-19-44-39(23-31)34-24-32(9-3)41(48-6)40(26-34)47-5)36-16-20-45(21-17-36)27-30-14-18-43-38(22-30)33-13-12-29(4)37(42)25-33/h7-15,18-19,22-26,36H,1,3,16-17,20-21,27-28H2,2,4-6H3/b11-8-,35-10+
InChIKeyXGCPVXVLIMGKBQ-KOTDIRDLSA-N
MW644.83 g/mol
LogP9.03
Rot. Bonds13

About N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine

N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine (PubChem CID 142218017) has the molecular formula C41H45FN4O2 and a molecular weight of 644.83 g/mol. Its IUPAC name is N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine.

Molecular Properties

Compound NameN-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine
PubChem CID142218017
Molecular FormulaC41H45FN4O2
Molecular Weight644.83 g/mol
Exact Mass644.35
IUPAC NameN-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine
SMILESC=C/C=C(\C=C/C)N(Cc1ccnc(-c2cc(C=C)c(OC)c(OC)c2)c1)C1CCN(Cc2ccnc(-c3ccc(C)c(F)c3)c2)CC1
InChIInChI=1S/C41H45FN4O2/c1-7-10-35(11-8-2)46(28-31-15-19-44-39(23-31)34-24-32(9-3)41(48-6)40(26-34)47-5)36-16-20-45(21-17-36)27-30-14-18-43-38(22-30)33-13-12-29(4)37(42)25-33/h7-15,18-19,22-26,36H,1,3,16-17,20-21,27-28H2,2,4-6H3/b11-8-,35-10+
InChIKeyXGCPVXVLIMGKBQ-KOTDIRDLSA-N
XLogP9.03
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.83
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine with MolForge

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Related Compounds

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Pseudopalmatine
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6,7-Dimethoxy-3-(4-methoxyphenyl)isoquinoline
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(2S,3S,11bS)-9,10-dimethoxy-3-(4-methylpyridin-2-yl)-2,3,4,6,7,11b-hexahydro-1H-pyrido[2,1-a]isoquinolin-2-amine
CID 46216691
1-[3-(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)propyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
CID 23630492
1-[4-(6,7-Dimethoxy-2-methylisoquinolin-2-ium-1-yl)butyl]-6,7-dimethoxy-2-methylisoquinolin-2-ium diiodide
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CID 23630697

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine?
The IUPAC name of N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine (CID 142218017) is N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine.
What is the SMILES notation for N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine?
The canonical SMILES for N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine is C=C/C=C(\C=C/C)N(Cc1ccnc(-c2cc(C=C)c(OC)c(OC)c2)c1)C1CCN(Cc2ccnc(-c3ccc(C)c(F)c3)c2)CC1.
What is the InChIKey of N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine?
The InChIKey is XGCPVXVLIMGKBQ-KOTDIRDLSA-N. The full InChI is InChI=1S/C41H45FN4O2/c1-7-10-35(11-8-2)46(28-31-15-19-44-39(23-31)34-24-32(9-3)41(48-6)40(26-34)47-5)36-16-20-45(21-17-36)27-30-14-18-43-38(22-30)33-13-12-29(4)37(42)25-33/h7-15,18-19,22-26,36H,1,3,16-17,20-21,27-28H2,2,4-6H3/b11-8-,35-10+.
What are the key properties of N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine?
N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine has a molecular weight of 644.83 g/mol, XLogP of 9.03, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethenyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[2-(3-fluoro-4-methylphenyl)-4-pyridinyl]methyl]-N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidin-4-amine is sourced from PubChem (CID 142218017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).