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

C37H42ClN5O6 — CID 58733047

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide
SMILESCCCOc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4C(=O)NCCN(C)C)CC3)cc(=O)c2c1
InChIInChI=1S/C37H42ClN5O6/c1-4-21-48-27-13-14-33-29(23-27)32(44)24-34(49-33)36(46)40-30(22-25-9-11-26(38)12-10-25)37(47)43-19-17-42(18-20-43)31-8-6-5-7-28(31)35(45)39-15-16-41(2)3/h5-14,23-24,30H,4,15-22H2,1-3H3,(H,39,45)(H,40,46)/t30-/m1/s1
InChIKeyFYILKHCXKKNOHF-SSEXGKCCSA-N
MW688.23 g/mol
LogP4.22
Rot. Bonds13

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

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide (PubChem CID 58733047) has the molecular formula C37H42ClN5O6 and a molecular weight of 688.23 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]-4-oxo-6-propoxychromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide
PubChem CID58733047
Molecular FormulaC37H42ClN5O6
Molecular Weight688.23 g/mol
Exact Mass687.28
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide
SMILESCCCOc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4C(=O)NCCN(C)C)CC3)cc(=O)c2c1
InChIInChI=1S/C37H42ClN5O6/c1-4-21-48-27-13-14-33-29(23-27)32(44)24-34(49-33)36(46)40-30(22-25-9-11-26(38)12-10-25)37(47)43-19-17-42(18-20-43)31-8-6-5-7-28(31)35(45)39-15-16-41(2)3/h5-14,23-24,30H,4,15-22H2,1-3H3,(H,39,45)(H,40,46)/t30-/m1/s1
InChIKeyFYILKHCXKKNOHF-SSEXGKCCSA-N
XLogP4.22
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.23
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide with MolForge

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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]-4-oxo-6-propoxychromene-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]-4-oxo-6-propoxychromene-2-carboxamide (CID 58733047) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-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]-4-oxo-6-propoxychromene-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]-4-oxo-6-propoxychromene-2-carboxamide is CCCOc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4C(=O)NCCN(C)C)CC3)cc(=O)c2c1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide?
The InChIKey is FYILKHCXKKNOHF-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H42ClN5O6/c1-4-21-48-27-13-14-33-29(23-27)32(44)24-34(49-33)36(46)40-30(22-25-9-11-26(38)12-10-25)37(47)43-19-17-42(18-20-43)31-8-6-5-7-28(31)35(45)39-15-16-41(2)3/h5-14,23-24,30H,4,15-22H2,1-3H3,(H,39,45)(H,40,46)/t30-/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]-4-oxo-6-propoxychromene-2-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-4-oxo-6-propoxychromene-2-carboxamide has a molecular weight of 688.23 g/mol, XLogP of 4.22, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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]-4-oxo-6-propoxychromene-2-carboxamide is sourced from PubChem (CID 58733047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).