1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

C46H57N3O6 — CID 143271859

IUPAC1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESC/C=C\C(=C/C(=C/CC)c1cc(C)c(OC)c(OC)c1)CN1CCC(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)c2ccc(OC)cc2)CC1
InChIInChI=1S/C46H57N3O6/c1-10-12-33(25-35(13-11-2)36-24-32(3)45(54-8)42(27-36)51-5)30-48-22-19-39(20-23-48)49(38-14-16-40(50-4)17-15-38)31-34-18-21-47-41(26-34)37-28-43(52-6)46(55-9)44(29-37)53-7/h10,12-18,21,24-29,39H,11,19-20,22-23,30-31H2,1-9H3/b12-10-,33-25+,35-13-
InChIKeyZKWOFOZTOWTTLU-WHQZPTEUSA-N
MW747.98 g/mol
LogP9.58
Rot. Bonds17

About 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine

1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 143271859) has the molecular formula C46H57N3O6 and a molecular weight of 747.98 g/mol. Its IUPAC name is 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID143271859
Molecular FormulaC46H57N3O6
Molecular Weight747.98 g/mol
Exact Mass747.42
IUPAC Name1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESC/C=C\C(=C/C(=C/CC)c1cc(C)c(OC)c(OC)c1)CN1CCC(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)c2ccc(OC)cc2)CC1
InChIInChI=1S/C46H57N3O6/c1-10-12-33(25-35(13-11-2)36-24-32(3)45(54-8)42(27-36)51-5)30-48-22-19-39(20-23-48)49(38-14-16-40(50-4)17-15-38)31-34-18-21-47-41(26-34)37-28-43(52-6)46(55-9)44(29-37)53-7/h10,12-18,21,24-29,39H,11,19-20,22-23,30-31H2,1-9H3/b12-10-,33-25+,35-13-
InChIKeyZKWOFOZTOWTTLU-WHQZPTEUSA-N
XLogP9.58
TPSA74.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 143271859) is 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is C/C=C\C(=C/C(=C/CC)c1cc(C)c(OC)c(OC)c1)CN1CCC(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is ZKWOFOZTOWTTLU-WHQZPTEUSA-N. The full InChI is InChI=1S/C46H57N3O6/c1-10-12-33(25-35(13-11-2)36-24-32(3)45(54-8)42(27-36)51-5)30-48-22-19-39(20-23-48)49(38-14-16-40(50-4)17-15-38)31-34-18-21-47-41(26-34)37-28-43(52-6)46(55-9)44(29-37)53-7/h10,12-18,21,24-29,39H,11,19-20,22-23,30-31H2,1-9H3/b12-10-,33-25+,35-13-.
What are the key properties of 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 747.98 g/mol, XLogP of 9.58, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-4-(3,4-dimethoxy-5-methylphenyl)-2-[(Z)-prop-1-enyl]hepta-2,4-dienyl]-N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 143271859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).