N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide

C37H39ClN4O5 — CID 58768416

About N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide (PubChem CID 58768416) has the molecular formula C37H39ClN4O5 and a molecular weight of 655.20 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide
• PubChem CID: 58768416
• Molecular Formula: C37H39ClN4O5
• Molecular Weight: 655.20 g/mol
• Exact Mass: 654.26
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide
• SMILES: CN(C)c1ccc2oc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1
• InChI: InChI=1S/C37H39ClN4O5/c1-40(2)28-13-14-33-30(21-28)32(43)22-34(47-33)36(45)39-31(20-24-9-11-27(38)12-10-24)37(46)41-18-15-25(16-19-41)29-7-4-3-6-26(29)23-42-17-5-8-35(42)44/h3-4,6-7,9-14,21-22,25,31H,5,8,15-20,23H2,1-2H3,(H,39,45)/t31-/m0/s1
• InChIKey: TWAQSHIQWPRJHQ-HKBQPEDESA-N
• XLogP: 5.38
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.20
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide (CID 58768416) is N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide is CN(C)c1ccc2oc(C(=O)N[C@@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(c4ccccc4CN4CCCC4=O)CC3)cc(=O)c2c1.

What is the InChIKey of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide?

The InChIKey is TWAQSHIQWPRJHQ-HKBQPEDESA-N. The full InChI is InChI=1S/C37H39ClN4O5/c1-40(2)28-13-14-33-30(21-28)32(43)22-34(47-33)36(45)39-31(20-24-9-11-27(38)12-10-24)37(46)41-18-15-25(16-19-41)29-7-4-3-6-26(29)23-42-17-5-8-35(42)44/h3-4,6-7,9-14,21-22,25,31H,5,8,15-20,23H2,1-2H3,(H,39,45)/t31-/m0/s1.

What are the key properties of N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide?

N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide has a molecular weight of 655.20 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]piperidin-1-yl]propan-2-yl]-6-(dimethylamino)-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58768416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).