methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate

C20H16ClN3O3 — CID 139512379

IUPACmethyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)15-6-7-17(22-12-15)19(25)24-18-8-5-14(11-23-18)9-13-3-2-4-16(21)10-13/h2-8,10-12H,9H2,1H3,(H,23,24,25)
InChIKeyMMXMACCGERUWSR-UHFFFAOYSA-N
MW381.82 g/mol
LogP3.76
Rot. Bonds5

About methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate

methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate (PubChem CID 139512379) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
PubChem CID139512379
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Namemethyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1
InChIInChI=1S/C20H16ClN3O3/c1-27-20(26)15-6-7-17(22-12-15)19(25)24-18-8-5-14(11-23-18)9-13-3-2-4-16(21)10-13/h2-8,10-12H,9H2,1H3,(H,23,24,25)
InChIKeyMMXMACCGERUWSR-UHFFFAOYSA-N
XLogP3.76
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate (CID 139512379) is methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(Cc3cccc(Cl)c3)cn2)nc1.
What is the InChIKey of methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
The InChIKey is MMXMACCGERUWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-27-20(26)15-6-7-17(22-12-15)19(25)24-18-8-5-14(11-23-18)9-13-3-2-4-16(21)10-13/h2-8,10-12H,9H2,1H3,(H,23,24,25).
What are the key properties of methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate?
methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate has a molecular weight of 381.82 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[5-[(3-chlorophenyl)methyl]-2-pyridinyl]carbamoyl]pyridine-3-carboxylate is sourced from PubChem (CID 139512379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).