6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide

C27H28N4O7 — CID 142941898

About 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide

6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide (PubChem CID 142941898) has the molecular formula C27H28N4O7 and a molecular weight of 520.54 g/mol. Its IUPAC name is 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide.

Molecular Properties

• Compound Name: 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide
• PubChem CID: 142941898
• Molecular Formula: C27H28N4O7
• Molecular Weight: 520.54 g/mol
• Exact Mass: 520.20
• IUPAC Name: 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide
• SMILES: O=C(NCC(=O)N1CCN(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(O)c(O)cc2o1
• InChI: InChI=1S/C27H28N4O7/c32-20-13-24(38-23-14-22(34)21(33)12-18(20)23)27(37)28-15-26(36)30-10-8-29(9-11-30)19-5-2-1-4-17(19)16-31-7-3-6-25(31)35/h1-2,4-5,12-14,33-34H,3,6-11,15-16H2,(H,28,37)
• InChIKey: GLQORDHDSWBHFC-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 143.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.54
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide?

The IUPAC name of 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide (CID 142941898) is 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide.

What is the SMILES notation for 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide?

The canonical SMILES for 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide is O=C(NCC(=O)N1CCN(c2ccccc2CN2CCCC2=O)CC1)c1cc(=O)c2cc(O)c(O)cc2o1.

What is the InChIKey of 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide?

The InChIKey is GLQORDHDSWBHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O7/c32-20-13-24(38-23-14-22(34)21(33)12-18(20)23)27(37)28-15-26(36)30-10-8-29(9-11-30)19-5-2-1-4-17(19)16-31-7-3-6-25(31)35/h1-2,4-5,12-14,33-34H,3,6-11,15-16H2,(H,28,37).

What are the key properties of 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide?

6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide has a molecular weight of 520.54 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxy-4-oxo-N-[2-oxo-2-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperazin-1-yl]ethyl]chromene-2-carboxamide is sourced from PubChem (CID 142941898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).