N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine

C43H49BrN4O5 — CID 142818189

About N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine

N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine (PubChem CID 142818189) has the molecular formula C43H49BrN4O5 and a molecular weight of 781.79 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine
• PubChem CID: 142818189
• Molecular Formula: C43H49BrN4O5
• Molecular Weight: 781.79 g/mol
• Exact Mass: 780.29
• IUPAC Name: N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine
• SMILES: COc1cc(C2=CNCC(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)c4ccc(Br)cc4)CC3)=C2)cc(OC)c1OC
• InChI: InChI=1S/C43H49BrN4O5/c1-49-39-23-32(20-37(30-6-7-30)42(39)52-4)38-19-28(12-15-46-38)27-48(35-10-8-34(44)9-11-35)36-13-16-47(17-14-36)26-29-18-33(25-45-24-29)31-21-40(50-2)43(53-5)41(22-31)51-3/h8-12,15,18-23,25,30,36,45H,6-7,13-14,16-17,24,26-27H2,1-5H3
• InChIKey: YGHVMVQJKDQZAJ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 77.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.79
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine (CID 142818189) is N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine.

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

The canonical SMILES for N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine is COc1cc(C2=CNCC(CN3CCC(N(Cc4ccnc(-c5cc(OC)c(OC)c(C6CC6)c5)c4)c4ccc(Br)cc4)CC3)=C2)cc(OC)c1OC.

What is the InChIKey of N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine?

The InChIKey is YGHVMVQJKDQZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49BrN4O5/c1-49-39-23-32(20-37(30-6-7-30)42(39)52-4)38-19-28(12-15-46-38)27-48(35-10-8-34(44)9-11-35)36-13-16-47(17-14-36)26-29-18-33(25-45-24-29)31-21-40(50-2)43(53-5)41(22-31)51-3/h8-12,15,18-23,25,30,36,45H,6-7,13-14,16-17,24,26-27H2,1-5H3.

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

N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine has a molecular weight of 781.79 g/mol, XLogP of 8.47, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-N-[[2-(3-cyclopropyl-4,5-dimethoxyphenyl)-4-pyridinyl]methyl]-1-[[5-(3,4,5-trimethoxyphenyl)-1,2-dihydropyridin-3-yl]methyl]piperidin-4-amine is sourced from PubChem (CID 142818189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).