2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide

C40H32N4O10 — CID 91528794

About 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide

2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide (PubChem CID 91528794) has the molecular formula C40H32N4O10 and a molecular weight of 728.71 g/mol. Its IUPAC name is 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide.

Molecular Properties

• Compound Name: 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide
• PubChem CID: 91528794
• Molecular Formula: C40H32N4O10
• Molecular Weight: 728.71 g/mol
• Exact Mass: 728.21
• IUPAC Name: 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide
• SMILES: C#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1
• InChI: InChI=1S/C40H32N4O10/c1-2-3-5-33(47)29(21-41)38(50)44-23-7-12-27(13-8-23)52-17-4-6-36(48)42-22-37(49)43-24-9-14-30-28(18-24)39(51)54-40(30)31-15-10-25(45)19-34(31)53-35-20-26(46)11-16-32(35)40/h1,7-16,18-20,29,45-46H,3-6,17,22H2,(H,42,48)(H,43,49)(H,44,50)
• InChIKey: ILJQXBMRUWEXGG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 213.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.71
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide?

The IUPAC name of 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide (CID 91528794) is 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide.

What is the SMILES notation for 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide?

The canonical SMILES for 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide is C#CCCC(=O)C(C#N)C(=O)Nc1ccc(OCCCC(=O)NCC(=O)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)cc1.

What is the InChIKey of 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide?

The InChIKey is ILJQXBMRUWEXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N4O10/c1-2-3-5-33(47)29(21-41)38(50)44-23-7-12-27(13-8-23)52-17-4-6-36(48)42-22-37(49)43-24-9-14-30-28(18-24)39(51)54-40(30)31-15-10-25(45)19-34(31)53-35-20-26(46)11-16-32(35)40/h1,7-16,18-20,29,45-46H,3-6,17,22H2,(H,42,48)(H,43,49)(H,44,50).

What are the key properties of 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide?

2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide has a molecular weight of 728.71 g/mol, XLogP of 4.64, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[4-[4-[[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)amino]-2-oxoethyl]amino]-4-oxobutoxy]phenyl]-3-oxohept-6-ynamide is sourced from PubChem (CID 91528794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).