1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea

C28H35N5O5 — CID 46054074

About 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea

1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (PubChem CID 46054074) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
• PubChem CID: 46054074
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(N3CCCN(Cc4ccc(OC)c(OC)c4OC)CC3)nc2)cc1
• InChI: InChI=1S/C28H35N5O5/c1-35-23-10-7-21(8-11-23)30-28(34)31-22-9-13-25(29-18-22)33-15-5-14-32(16-17-33)19-20-6-12-24(36-2)27(38-4)26(20)37-3/h6-13,18H,5,14-17,19H2,1-4H3,(H2,30,31,34)
• InChIKey: MWCZJNOINJLIKS-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 97.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The IUPAC name of 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea (CID 46054074) is 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea.

What is the SMILES notation for 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The canonical SMILES for 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is COc1ccc(NC(=O)Nc2ccc(N3CCCN(Cc4ccc(OC)c(OC)c4OC)CC3)nc2)cc1.

What is the InChIKey of 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

The InChIKey is MWCZJNOINJLIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-35-23-10-7-21(8-11-23)30-28(34)31-22-9-13-25(29-18-22)33-15-5-14-32(16-17-33)19-20-6-12-24(36-2)27(38-4)26(20)37-3/h6-13,18H,5,14-17,19H2,1-4H3,(H2,30,31,34).

What are the key properties of 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea?

1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea has a molecular weight of 521.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-methoxyphenyl)-3-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea is sourced from PubChem (CID 46054074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).