6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide

C38H40ClN5O6 — CID 58768255

About 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide

6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide (PubChem CID 58768255) has the molecular formula C38H40ClN5O6 and a molecular weight of 698.22 g/mol. Its IUPAC name is 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
• PubChem CID: 58768255
• Molecular Formula: C38H40ClN5O6
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.27
• IUPAC Name: 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide
• SMILES: CC(=O)N(C)c1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4CN4CCCCC4=O)CC3)cc(=O)c2c1
• InChI: InChI=1S/C38H40ClN5O6/c1-25(45)41(2)29-14-15-34-30(22-29)33(46)23-35(50-34)37(48)40-31(21-26-10-12-28(39)13-11-26)38(49)43-19-17-42(18-20-43)32-8-4-3-7-27(32)24-44-16-6-5-9-36(44)47/h3-4,7-8,10-15,22-23,31H,5-6,9,16-21,24H2,1-2H3,(H,40,48)/t31-/m1/s1
• InChIKey: DVGYITHVKJPNNI-WJOKGBTCSA-N
• XLogP: 4.63
• TPSA: 123.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The IUPAC name of 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide (CID 58768255) is 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide.

What is the SMILES notation for 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The canonical SMILES for 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide is CC(=O)N(C)c1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4CN4CCCCC4=O)CC3)cc(=O)c2c1.

What is the InChIKey of 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

The InChIKey is DVGYITHVKJPNNI-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H40ClN5O6/c1-25(45)41(2)29-14-15-34-30(22-29)33(46)23-35(50-34)37(48)40-31(21-26-10-12-28(39)13-11-26)38(49)43-19-17-42(18-20-43)32-8-4-3-7-27(32)24-44-16-6-5-9-36(44)47/h3-4,7-8,10-15,22-23,31H,5-6,9,16-21,24H2,1-2H3,(H,40,48)/t31-/m1/s1.

What are the key properties of 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide?

6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide has a molecular weight of 698.22 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[acetyl(methyl)amino]-N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopiperidin-1-yl)methyl]phenyl]piperazin-1-yl]propan-2-yl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).