N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine

C39H55N3O4 — CID 142217739

About N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine

N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine (PubChem CID 142217739) has the molecular formula C39H55N3O4 and a molecular weight of 629.89 g/mol. Its IUPAC name is N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine
• PubChem CID: 142217739
• Molecular Formula: C39H55N3O4
• Molecular Weight: 629.89 g/mol
• Exact Mass: 629.42
• IUPAC Name: N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine
• SMILES: CC/C=C(\OC(C)(C)C)N1CCC(N(CC2=CN(C)CC(c3cc(OC)c(OC)c(C4CC4)c3)=C2)c2ccc(OCC)cc2)CC1
• InChI: InChI=1S/C39H55N3O4/c1-9-11-37(46-39(3,4)5)41-20-18-33(19-21-41)42(32-14-16-34(17-15-32)45-10-2)26-28-22-31(27-40(6)25-28)30-23-35(29-12-13-29)38(44-8)36(24-30)43-7/h11,14-17,22-25,29,33H,9-10,12-13,18-21,26-27H2,1-8H3/b37-11-
• InChIKey: SSDKEYGTZJSXKK-BDQLZKRKSA-N
• XLogP: 8.23
• TPSA: 46.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.89
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine?

The IUPAC name of N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine (CID 142217739) is N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine.

What is the SMILES notation for N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine?

The canonical SMILES for N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine is CC/C=C(\OC(C)(C)C)N1CCC(N(CC2=CN(C)CC(c3cc(OC)c(OC)c(C4CC4)c3)=C2)c2ccc(OCC)cc2)CC1.

What is the InChIKey of N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine?

The InChIKey is SSDKEYGTZJSXKK-BDQLZKRKSA-N. The full InChI is InChI=1S/C39H55N3O4/c1-9-11-37(46-39(3,4)5)41-20-18-33(19-21-41)42(32-14-16-34(17-15-32)45-10-2)26-28-22-31(27-40(6)25-28)30-23-35(29-12-13-29)38(44-8)36(24-30)43-7/h11,14-17,22-25,29,33H,9-10,12-13,18-21,26-27H2,1-8H3/b37-11-.

What are the key properties of N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine?

N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine has a molecular weight of 629.89 g/mol, XLogP of 8.23, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-(3-cyclopropyl-4,5-dimethoxyphenyl)-1-methyl-2H-pyridin-5-yl]methyl]-N-(4-ethoxyphenyl)-1-[(Z)-1-[(2-methylpropan-2-yl)oxy]but-1-enyl]piperidin-4-amine is sourced from PubChem (CID 142217739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).