N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide

C35H38ClN5O6 — CID 58733118

IUPACN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
SMILESCOc1ccc2c(=O)cc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4C(=O)NCCN(C)C)CC3)oc2c1
InChIInChI=1S/C35H38ClN5O6/c1-39(2)15-14-37-33(43)26-6-4-5-7-29(26)40-16-18-41(19-17-40)35(45)28(20-23-8-10-24(36)11-9-23)38-34(44)32-22-30(42)27-13-12-25(46-3)21-31(27)47-32/h4-13,21-22,28H,14-20H2,1-3H3,(H,37,43)(H,38,44)/t28-/m1/s1
InChIKeyFNTATXDYMNUTTK-MUUNZHRXSA-N
MW660.17 g/mol
LogP3.44
Rot. Bonds11

About N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide

N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide (PubChem CID 58733118) has the molecular formula C35H38ClN5O6 and a molecular weight of 660.17 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]-7-methoxy-4-oxochromene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
PubChem CID58733118
Molecular FormulaC35H38ClN5O6
Molecular Weight660.17 g/mol
Exact Mass659.25
IUPAC NameN-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide
SMILESCOc1ccc2c(=O)cc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4C(=O)NCCN(C)C)CC3)oc2c1
InChIInChI=1S/C35H38ClN5O6/c1-39(2)15-14-37-33(43)26-6-4-5-7-29(26)40-16-18-41(19-17-40)35(45)28(20-23-8-10-24(36)11-9-23)38-34(44)32-22-30(42)27-13-12-25(46-3)21-31(27)47-32/h4-13,21-22,28H,14-20H2,1-3H3,(H,37,43)(H,38,44)/t28-/m1/s1
InChIKeyFNTATXDYMNUTTK-MUUNZHRXSA-N
XLogP3.44
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.17
LogP ≤ 53.44
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]-7-methoxy-4-oxochromene-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]-7-methoxy-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]-7-methoxy-4-oxochromene-2-carboxamide (CID 58733118) is N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-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]-7-methoxy-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]-7-methoxy-4-oxochromene-2-carboxamide is COc1ccc2c(=O)cc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCN(c4ccccc4C(=O)NCCN(C)C)CC3)oc2c1.
What is the InChIKey of N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide?
The InChIKey is FNTATXDYMNUTTK-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H38ClN5O6/c1-39(2)15-14-37-33(43)26-6-4-5-7-29(26)40-16-18-41(19-17-40)35(45)28(20-23-8-10-24(36)11-9-23)38-34(44)32-22-30(42)27-13-12-25(46-3)21-31(27)47-32/h4-13,21-22,28H,14-20H2,1-3H3,(H,37,43)(H,38,44)/t28-/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]-7-methoxy-4-oxochromene-2-carboxamide?
N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[2-(dimethylamino)ethylcarbamoyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-7-methoxy-4-oxochromene-2-carboxamide has a molecular weight of 660.17 g/mol, XLogP of 3.44, 11 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]-7-methoxy-4-oxochromene-2-carboxamide is sourced from PubChem (CID 58733118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).