N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

C42H48N4O7 — CID 18174304

About N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine

N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (PubChem CID 18174304) has the molecular formula C42H48N4O7 and a molecular weight of 720.87 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• PubChem CID: 18174304
• Molecular Formula: C42H48N4O7
• Molecular Weight: 720.87 g/mol
• Exact Mass: 720.35
• IUPAC Name: N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine
• SMILES: COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cncc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1
• InChI: InChI=1S/C42H48N4O7/c1-47-35-10-8-33(9-11-35)46(27-28-12-15-44-36(19-28)31-22-39(50-4)42(53-7)40(23-31)51-5)34-13-16-45(17-14-34)26-29-18-32(25-43-24-29)30-20-37(48-2)41(52-6)38(21-30)49-3/h8-12,15,18-25,34H,13-14,16-17,26-27H2,1-7H3
• InChIKey: NHCBRPGWIIRPFH-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 96.87 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	720.87
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The IUPAC name of N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine (CID 18174304) is N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine.

What is the SMILES notation for N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The canonical SMILES for N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is COc1ccc(N(Cc2ccnc(-c3cc(OC)c(OC)c(OC)c3)c2)C2CCN(Cc3cncc(-c4cc(OC)c(OC)c(OC)c4)c3)CC2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

The InChIKey is NHCBRPGWIIRPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N4O7/c1-47-35-10-8-33(9-11-35)46(27-28-12-15-44-36(19-28)31-22-39(50-4)42(53-7)40(23-31)51-5)34-13-16-45(17-14-34)26-29-18-32(25-43-24-29)30-20-37(48-2)41(52-6)38(21-30)49-3/h8-12,15,18-25,34H,13-14,16-17,26-27H2,1-7H3.

What are the key properties of N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine?

N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine has a molecular weight of 720.87 g/mol, XLogP of 7.54, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-N-[[2-(3,4,5-trimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-3-pyridinyl]methyl]piperidin-4-amine is sourced from PubChem (CID 18174304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).