3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

C35H47N3O6 — CID 24968243

About 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione

3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 24968243) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

• Compound Name: 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• PubChem CID: 24968243
• Molecular Formula: C35H47N3O6
• Molecular Weight: 605.78 g/mol
• Exact Mass: 605.35
• IUPAC Name: 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione
• SMILES: COc1cc(CNCC(O)C(CC2CCCCC2)Nc2c(N3CCCC(C(O)c4ccccc4)C3)c(=O)c2=O)cc(OC)c1
• InChI: InChI=1S/C35H47N3O6/c1-43-27-16-24(17-28(19-27)44-2)20-36-21-30(39)29(18-23-10-5-3-6-11-23)37-31-32(35(42)34(31)41)38-15-9-14-26(22-38)33(40)25-12-7-4-8-13-25/h4,7-8,12-13,16-17,19,23,26,29-30,33,36-37,39-40H,3,5-6,9-11,14-15,18,20-22H2,1-2H3
• InChIKey: FKVLXKLSTGBITA-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 120.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.78
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The IUPAC name of 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione (CID 24968243) is 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione.

What is the SMILES notation for 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The canonical SMILES for 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is COc1cc(CNCC(O)C(CC2CCCCC2)Nc2c(N3CCCC(C(O)c4ccccc4)C3)c(=O)c2=O)cc(OC)c1.

What is the InChIKey of 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

The InChIKey is FKVLXKLSTGBITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-43-27-16-24(17-28(19-27)44-2)20-36-21-30(39)29(18-23-10-5-3-6-11-23)37-31-32(35(42)34(31)41)38-15-9-14-26(22-38)33(40)25-12-7-4-8-13-25/h4,7-8,12-13,16-17,19,23,26,29-30,33,36-37,39-40H,3,5-6,9-11,14-15,18,20-22H2,1-2H3.

What are the key properties of 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione?

3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 605.78 g/mol, XLogP of 4.15, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-cyclohexyl-4-[(3,5-dimethoxyphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-4-[3-[hydroxy(phenyl)methyl]piperidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 24968243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).