N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide

C39H44ClN5O5 — CID 58733007

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide (PubChem CID 58733007) has the molecular formula C39H44ClN5O5 and a molecular weight of 698.26 g/mol. Its IUPAC name is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide
• PubChem CID: 58733007
• Molecular Formula: C39H44ClN5O5
• Molecular Weight: 698.26 g/mol
• Exact Mass: 697.30
• IUPAC Name: N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide
• SMILES: CN(C)CCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(C4CCCC4)ccc3o2)CC1
• InChI: InChI=1S/C39H44ClN5O5/c1-43(2)18-17-41-37(47)30-9-5-6-10-33(30)44-19-21-45(22-20-44)39(49)32(23-26-11-14-29(40)15-12-26)42-38(48)36-25-34(46)31-24-28(13-16-35(31)50-36)27-7-3-4-8-27/h5-6,9-16,24-25,27,32H,3-4,7-8,17-23H2,1-2H3,(H,41,47)(H,42,48)/t32-/m1/s1
• InChIKey: KRBGTMHPXGQLGG-JGCGQSQUSA-N
• XLogP: 5.09
• TPSA: 115.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.26
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide?

The IUPAC name of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide (CID 58733007) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide.

What is the SMILES notation for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide?

The canonical SMILES for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide is CN(C)CCNC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)c2cc(=O)c3cc(C4CCCC4)ccc3o2)CC1.

What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide?

The InChIKey is KRBGTMHPXGQLGG-JGCGQSQUSA-N. The full InChI is InChI=1S/C39H44ClN5O5/c1-43(2)18-17-41-37(47)30-9-5-6-10-33(30)44-19-21-45(22-20-44)39(49)32(23-26-11-14-29(40)15-12-26)42-38(48)36-25-34(46)31-24-28(13-16-35(31)50-36)27-7-3-4-8-27/h5-6,9-16,24-25,27,32H,3-4,7-8,17-23H2,1-2H3,(H,41,47)(H,42,48)/t32-/m1/s1.

What are the key properties of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide?

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide has a molecular weight of 698.26 g/mol, XLogP of 5.09, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-6-cyclopentyl-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).