4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide

C27H33ClN4O4 — CID 54379569

About 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide

4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide (PubChem CID 54379569) has the molecular formula C27H33ClN4O4 and a molecular weight of 513.04 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
• PubChem CID: 54379569
• Molecular Formula: C27H33ClN4O4
• Molecular Weight: 513.04 g/mol
• Exact Mass: 512.22
• IUPAC Name: 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide
• SMILES: COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
• InChI: InChI=1S/C27H33ClN4O4/c1-36-24-16-23(29)22(28)15-21(24)25(33)30-17-18-9-13-31(14-10-18)11-5-2-6-12-32-26(34)19-7-3-4-8-20(19)27(32)35/h3-4,7-8,15-16,18H,2,5-6,9-14,17,29H2,1H3,(H,30,33)
• InChIKey: UYYZRUFHIDQQLG-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 104.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.04
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

The IUPAC name of 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide (CID 54379569) is 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide.

What is the SMILES notation for 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

The canonical SMILES for 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCC1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1.

What is the InChIKey of 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

The InChIKey is UYYZRUFHIDQQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O4/c1-36-24-16-23(29)22(28)15-21(24)25(33)30-17-18-9-13-31(14-10-18)11-5-2-6-12-32-26(34)19-7-3-4-8-20(19)27(32)35/h3-4,7-8,15-16,18H,2,5-6,9-14,17,29H2,1H3,(H,30,33).

What are the key properties of 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide?

4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide has a molecular weight of 513.04 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-chloro-N-[[1-[5-(1,3-dioxoisoindol-2-yl)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide is sourced from PubChem (CID 54379569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).