1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane

C40H54N4O4 — CID 142201358

About 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane

1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane (PubChem CID 142201358) has the molecular formula C40H54N4O4 and a molecular weight of 654.90 g/mol. Its IUPAC name is 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane.

Molecular Properties

• Compound Name: 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane
• PubChem CID: 142201358
• Molecular Formula: C40H54N4O4
• Molecular Weight: 654.90 g/mol
• Exact Mass: 654.41
• IUPAC Name: 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane
• SMILES: CC.CCCc1cc(-c2ncccc2CN2CCN(CC3=C(c4cc(OC)c(OC)c(OC)c4)NCC=C3)CC2)cc(OC)c1C1CC1
• InChI: InChI=1S/C38H48N4O4.C2H6/c1-6-9-27-20-30(21-32(43-2)35(27)26-12-13-26)36-28(10-7-14-39-36)24-41-16-18-42(19-17-41)25-29-11-8-15-40-37(29)31-22-33(44-3)38(46-5)34(23-31)45-4;1-2/h7-8,10-11,14,20-23,26,40H,6,9,12-13,15-19,24-25H2,1-5H3;1-2H3
• InChIKey: FUPDGEXKRMXCEF-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 68.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.90
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane?

The IUPAC name of 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane (CID 142201358) is 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane.

What is the SMILES notation for 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane?

The canonical SMILES for 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane is CC.CCCc1cc(-c2ncccc2CN2CCN(CC3=C(c4cc(OC)c(OC)c(OC)c4)NCC=C3)CC2)cc(OC)c1C1CC1.

What is the InChIKey of 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane?

The InChIKey is FUPDGEXKRMXCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N4O4.C2H6/c1-6-9-27-20-30(21-32(43-2)35(27)26-12-13-26)36-28(10-7-14-39-36)24-41-16-18-42(19-17-41)25-29-11-8-15-40-37(29)31-22-33(44-3)38(46-5)34(23-31)45-4;1-2/h7-8,10-11,14,20-23,26,40H,6,9,12-13,15-19,24-25H2,1-5H3;1-2H3.

What are the key properties of 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane?

1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane has a molecular weight of 654.90 g/mol, XLogP of 7.33, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(4-cyclopropyl-3-methoxy-5-propylphenyl)-3-pyridinyl]methyl]-4-[[6-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-5-yl]methyl]piperazine;ethane is sourced from PubChem (CID 142201358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).