2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide

C31H39N3O4 — CID 154595565

About 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide

2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide (PubChem CID 154595565) has the molecular formula C31H39N3O4 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
• PubChem CID: 154595565
• Molecular Formula: C31H39N3O4
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.29
• IUPAC Name: 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide
• SMILES: CCN(CC)C1=CC(=O)/C(=C2/C(=O)C(c3ccc(N(CC)CC)cc3NC(=O)CC3CCCC3)=C2O)C=C1
• InChI: InChI=1S/C31H39N3O4/c1-5-33(6-2)21-13-15-23(25(18-21)32-27(36)17-20-11-9-10-12-20)28-30(37)29(31(28)38)24-16-14-22(19-26(24)35)34(7-3)8-4/h13-16,18-20,37H,5-12,17H2,1-4H3,(H,32,36)/b29-24+
• InChIKey: FYZWMUJIDOSMME-RMLRFSFXSA-N
• XLogP: 5.56
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide?

The IUPAC name of 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide (CID 154595565) is 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide.

What is the SMILES notation for 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide?

The canonical SMILES for 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide is CCN(CC)C1=CC(=O)/C(=C2/C(=O)C(c3ccc(N(CC)CC)cc3NC(=O)CC3CCCC3)=C2O)C=C1.

What is the InChIKey of 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide?

The InChIKey is FYZWMUJIDOSMME-RMLRFSFXSA-N. The full InChI is InChI=1S/C31H39N3O4/c1-5-33(6-2)21-13-15-23(25(18-21)32-27(36)17-20-11-9-10-12-20)28-30(37)29(31(28)38)24-16-14-22(19-26(24)35)34(7-3)8-4/h13-16,18-20,37H,5-12,17H2,1-4H3,(H,32,36)/b29-24+.

What are the key properties of 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide?

2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide has a molecular weight of 517.67 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-N-[5-(diethylamino)-2-[(3E)-3-[4-(diethylamino)-6-oxocyclohexa-2,4-dien-1-ylidene]-2-hydroxy-4-oxocyclobuten-1-yl]phenyl]acetamide is sourced from PubChem (CID 154595565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).