1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine

C49H59N3O3S — CID 142906069

IUPAC1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(SC)cc3)C3CCN(C/C(C)=C/C(=C\N)c4cc(OC)c(C5CC5)c(C5CC5)c4)CC3)c2)cc(C2CC2)c1OC
InChIInChI=1S/C49H59N3O3S/c1-32(23-40(29-50)39-25-44(34-9-10-34)48(36-13-14-36)46(27-39)53-2)30-51-21-19-42(20-22-51)52(41-15-17-43(56-5)18-16-41)31-33-7-6-8-37(24-33)38-26-45(35-11-12-35)49(55-4)47(28-38)54-3/h6-8,15-18,23-29,34-36,42H,9-14,19-22,30-31,50H2,1-5H3/b32-23+,40-29+
InChIKeyOCFLHOVDXOOZHC-OGTGTEORSA-N
MW770.10 g/mol
LogP11.15
Rot. Bonds16

About 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine

1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine (PubChem CID 142906069) has the molecular formula C49H59N3O3S and a molecular weight of 770.10 g/mol. Its IUPAC name is 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine
PubChem CID142906069
Molecular FormulaC49H59N3O3S
Molecular Weight770.10 g/mol
Exact Mass769.43
IUPAC Name1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine
SMILESCOc1cc(-c2cccc(CN(c3ccc(SC)cc3)C3CCN(C/C(C)=C/C(=C\N)c4cc(OC)c(C5CC5)c(C5CC5)c4)CC3)c2)cc(C2CC2)c1OC
InChIInChI=1S/C49H59N3O3S/c1-32(23-40(29-50)39-25-44(34-9-10-34)48(36-13-14-36)46(27-39)53-2)30-51-21-19-42(20-22-51)52(41-15-17-43(56-5)18-16-41)31-33-7-6-8-37(24-33)38-26-45(35-11-12-35)49(55-4)47(28-38)54-3/h6-8,15-18,23-29,34-36,42H,9-14,19-22,30-31,50H2,1-5H3/b32-23+,40-29+
InChIKeyOCFLHOVDXOOZHC-OGTGTEORSA-N
XLogP11.15
TPSA60.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.10
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine?
The IUPAC name of 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine (CID 142906069) is 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine.
What is the SMILES notation for 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine?
The canonical SMILES for 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine is COc1cc(-c2cccc(CN(c3ccc(SC)cc3)C3CCN(C/C(C)=C/C(=C\N)c4cc(OC)c(C5CC5)c(C5CC5)c4)CC3)c2)cc(C2CC2)c1OC.
What is the InChIKey of 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine?
The InChIKey is OCFLHOVDXOOZHC-OGTGTEORSA-N. The full InChI is InChI=1S/C49H59N3O3S/c1-32(23-40(29-50)39-25-44(34-9-10-34)48(36-13-14-36)46(27-39)53-2)30-51-21-19-42(20-22-51)52(41-15-17-43(56-5)18-16-41)31-33-7-6-8-37(24-33)38-26-45(35-11-12-35)49(55-4)47(28-38)54-3/h6-8,15-18,23-29,34-36,42H,9-14,19-22,30-31,50H2,1-5H3/b32-23+,40-29+.
What are the key properties of 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine?
1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine has a molecular weight of 770.10 g/mol, XLogP of 11.15, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-5-amino-4-(3,4-dicyclopropyl-5-methoxyphenyl)-2-methylpenta-2,4-dienyl]-N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)phenyl]methyl]-N-(4-methylsulfanylphenyl)piperidin-4-amine is sourced from PubChem (CID 142906069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).