(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

C27H23ClN4O3 — CID 129239128

IUPAC(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESCc1ccc(COC(=O)C(C(=O)N(Cc2ccc(Cl)nc2)c2ccccn2)c2ccccc2)cn1
InChIInChI=1S/C27H23ClN4O3/c1-19-10-11-21(16-30-19)18-35-27(34)25(22-7-3-2-4-8-22)26(33)32(24-9-5-6-14-29-24)17-20-12-13-23(28)31-15-20/h2-16,25H,17-18H2,1H3
InChIKeyGSBQRICUVKHXNB-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.89
Rot. Bonds8

About (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate

(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (PubChem CID 129239128) has the molecular formula C27H23ClN4O3 and a molecular weight of 486.96 g/mol. Its IUPAC name is (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Name(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
PubChem CID129239128
Molecular FormulaC27H23ClN4O3
Molecular Weight486.96 g/mol
Exact Mass486.15
IUPAC Name(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate
SMILESCc1ccc(COC(=O)C(C(=O)N(Cc2ccc(Cl)nc2)c2ccccn2)c2ccccc2)cn1
InChIInChI=1S/C27H23ClN4O3/c1-19-10-11-21(16-30-19)18-35-27(34)25(22-7-3-2-4-8-22)26(33)32(24-9-5-6-14-29-24)17-20-12-13-23(28)31-15-20/h2-16,25H,17-18H2,1H3
InChIKeyGSBQRICUVKHXNB-UHFFFAOYSA-N
XLogP4.89
TPSA85.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The IUPAC name of (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate (CID 129239128) is (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is Cc1ccc(COC(=O)C(C(=O)N(Cc2ccc(Cl)nc2)c2ccccn2)c2ccccc2)cn1.
What is the InChIKey of (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
The InChIKey is GSBQRICUVKHXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN4O3/c1-19-10-11-21(16-30-19)18-35-27(34)25(22-7-3-2-4-8-22)26(33)32(24-9-5-6-14-29-24)17-20-12-13-23(28)31-15-20/h2-16,25H,17-18H2,1H3.
What are the key properties of (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate?
(6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate has a molecular weight of 486.96 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-3-pyridinyl)methyl 3-[(6-chloro-3-pyridinyl)methyl-pyridin-2-ylamino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 129239128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).