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

C45H55N3O7 — CID 143271869

IUPAC1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESC=C(/C=C(\C=C/C)CN1CCC(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)c2cc(OC)cc(OC)c2)CC1)c1cc(OC)c(C)c(OC)c1
InChIInChI=1S/C45H55N3O7/c1-11-12-32(19-30(2)34-21-41(51-6)31(3)42(22-34)52-7)28-47-17-14-36(15-18-47)48(37-25-38(49-4)27-39(26-37)50-5)29-33-13-16-46-40(20-33)35-23-43(53-8)45(55-10)44(24-35)54-9/h11-13,16,19-27,36H,2,14-15,17-18,28-29H2,1,3-10H3/b12-11-,32-19+
InChIKeyOTGNBOJFUZIBJA-OFYBIMBWSA-N
MW749.95 g/mol
LogP8.80
Rot. Bonds17

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

1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (PubChem CID 143271869) has the molecular formula C45H55N3O7 and a molecular weight of 749.95 g/mol. Its IUPAC name is 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
PubChem CID143271869
Molecular FormulaC45H55N3O7
Molecular Weight749.95 g/mol
Exact Mass749.40
IUPAC Name1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine
SMILESC=C(/C=C(\C=C/C)CN1CCC(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)c2cc(OC)cc(OC)c2)CC1)c1cc(OC)c(C)c(OC)c1
InChIInChI=1S/C45H55N3O7/c1-11-12-32(19-30(2)34-21-41(51-6)31(3)42(22-34)52-7)28-47-17-14-36(15-18-47)48(37-25-38(49-4)27-39(26-37)50-5)29-33-13-16-46-40(20-33)35-23-43(53-8)45(55-10)44(24-35)54-9/h11-13,16,19-27,36H,2,14-15,17-18,28-29H2,1,3-10H3/b12-11-,32-19+
InChIKeyOTGNBOJFUZIBJA-OFYBIMBWSA-N
XLogP8.80
TPSA83.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.95
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-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)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The IUPAC name of 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine (CID 143271869) is 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is C=C(/C=C(\C=C/C)CN1CCC(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)c2cc(OC)cc(OC)c2)CC1)c1cc(OC)c(C)c(OC)c1.
What is the InChIKey of 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
The InChIKey is OTGNBOJFUZIBJA-OFYBIMBWSA-N. The full InChI is InChI=1S/C45H55N3O7/c1-11-12-32(19-30(2)34-21-41(51-6)31(3)42(22-34)52-7)28-47-17-14-36(15-18-47)48(37-25-38(49-4)27-39(26-37)50-5)29-33-13-16-46-40(20-33)35-23-43(53-8)45(55-10)44(24-35)54-9/h11-13,16,19-27,36H,2,14-15,17-18,28-29H2,1,3-10H3/b12-11-,32-19+.
What are the key properties of 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine?
1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 749.95 g/mol, XLogP of 8.80, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-4-(3,5-dimethoxy-4-methylphenyl)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-N-(3,5-dimethoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 143271869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).