5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate

C27H39N5O6 — CID 44555718

About 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate

5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate (PubChem CID 44555718) has the molecular formula C27H39N5O6 and a molecular weight of 529.64 g/mol. Its IUPAC name is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate.

Molecular Properties

• Compound Name: 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate
• PubChem CID: 44555718
• Molecular Formula: C27H39N5O6
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.29
• IUPAC Name: 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate
• SMILES: O=C(OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C27H39N5O6/c33-25-23(24(26(25)34)30-21-9-12-28-13-10-21)29-11-5-2-6-17-37-27(35)32(22-7-3-1-4-8-22)38-20-16-31-14-18-36-19-15-31/h9-10,12-13,22,29H,1-8,11,14-20H2,(H,28,30)
• InChIKey: XVHFYQFBQDGKGX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate?

The IUPAC name of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate (CID 44555718) is 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate.

What is the SMILES notation for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate?

The canonical SMILES for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate is O=C(OCCCCCNc1c(Nc2ccncc2)c(=O)c1=O)N(OCCN1CCOCC1)C1CCCCC1.

What is the InChIKey of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate?

The InChIKey is XVHFYQFBQDGKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O6/c33-25-23(24(26(25)34)30-21-9-12-28-13-10-21)29-11-5-2-6-17-37-27(35)32(22-7-3-1-4-8-22)38-20-16-31-14-18-36-19-15-31/h9-10,12-13,22,29H,1-8,11,14-20H2,(H,28,30).

What are the key properties of 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate?

5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate has a molecular weight of 529.64 g/mol, XLogP of 3.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]pentyl N-cyclohexyl-N-(2-morpholin-4-ylethoxy)carbamate is sourced from PubChem (CID 44555718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).