diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate

C27H26ClN3O7 — CID 145325380

IUPACdiethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate
SMILESCCOC(=O)C(OC(=O)C(C(=O)N(Cc1ccc(Cl)nc1)c1ccccn1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C27H26ClN3O7/c1-3-36-26(34)23(27(35)37-4-2)38-25(33)22(19-10-6-5-7-11-19)24(32)31(21-12-8-9-15-29-21)17-18-13-14-20(28)30-16-18/h5-16,22-23H,3-4,17H2,1-2H3
InChIKeySAWGZROPLOTOPD-UHFFFAOYSA-N
MW539.97 g/mol
LogP3.48
Rot. Bonds11

About diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate

diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate (PubChem CID 145325380) has the molecular formula C27H26ClN3O7 and a molecular weight of 539.97 g/mol. Its IUPAC name is diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate
PubChem CID145325380
Molecular FormulaC27H26ClN3O7
Molecular Weight539.97 g/mol
Exact Mass539.15
IUPAC Namediethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate
SMILESCCOC(=O)C(OC(=O)C(C(=O)N(Cc1ccc(Cl)nc1)c1ccccn1)c1ccccc1)C(=O)OCC
InChIInChI=1S/C27H26ClN3O7/c1-3-36-26(34)23(27(35)37-4-2)38-25(33)22(19-10-6-5-7-11-19)24(32)31(21-12-8-9-15-29-21)17-18-13-14-20(28)30-16-18/h5-16,22-23H,3-4,17H2,1-2H3
InChIKeySAWGZROPLOTOPD-UHFFFAOYSA-N
XLogP3.48
TPSA124.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
The IUPAC name of diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate (CID 145325380) is diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate.
What is the SMILES notation for diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
The canonical SMILES for diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate is CCOC(=O)C(OC(=O)C(C(=O)N(Cc1ccc(Cl)nc1)c1ccccn1)c1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
The InChIKey is SAWGZROPLOTOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O7/c1-3-36-26(34)23(27(35)37-4-2)38-25(33)22(19-10-6-5-7-11-19)24(32)31(21-12-8-9-15-29-21)17-18-13-14-20(28)30-16-18/h5-16,22-23H,3-4,17H2,1-2H3.
What are the key properties of diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate?
diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate has a molecular weight of 539.97 g/mol, XLogP of 3.48, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoyl]oxypropanedioate is sourced from PubChem (CID 145325380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).