methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate

C34H33Cl2N7O5 — CID 158109661

IUPACmethyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C17H16ClN5O2.C17H17ClN2O3/c1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15/h4-10H,1-3H3;4-10H,1-3H3,(H,20,21)
InChIKeyFQGQKSJBMZACNK-UHFFFAOYSA-N
MW690.59 g/mol
LogP7.07
Rot. Bonds8

About methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate

methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate (PubChem CID 158109661) has the molecular formula C34H33Cl2N7O5 and a molecular weight of 690.59 g/mol. Its IUPAC name is methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
PubChem CID158109661
Molecular FormulaC34H33Cl2N7O5
Molecular Weight690.59 g/mol
Exact Mass689.19
IUPAC Namemethyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1
InChIInChI=1S/C17H16ClN5O2.C17H17ClN2O3/c1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15/h4-10H,1-3H3;4-10H,1-3H3,(H,20,21)
InChIKeyFQGQKSJBMZACNK-UHFFFAOYSA-N
XLogP7.07
TPSA151.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.59
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate with MolForge

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Related Compounds

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CID 57749813
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CID 69095592
Methyl 3-[(1-chloro-2,2-difluoropropylidene)amino]-5-(5-methylpyridin-2-yl)benzoate;methyl 3-[5-(1,1-difluoroethyl)tetrazol-1-yl]-5-(5-methylpyridin-2-yl)benzoate
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3-(5-Chloro-pyridin-2-yl)-5-(5-isopropyl-tetrazol-1-yl)-benzoic acid methyl ester
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Methyl 3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(5-propan-2-yl-1,2,4-triazol-1-yl)benzoic acid
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CID 68760342

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The IUPAC name of methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate (CID 158109661) is methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate.
What is the SMILES notation for methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The canonical SMILES for methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate is COC(=O)c1cc(-c2ccc(Cl)cn2)cc(-n2nnnc2C(C)C)c1.COC(=O)c1cc(NC(=O)C(C)C)cc(-c2ccc(Cl)cn2)c1.
What is the InChIKey of methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
The InChIKey is FQGQKSJBMZACNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2.C17H17ClN2O3/c1-10(2)16-20-21-22-23(16)14-7-11(6-12(8-14)17(24)25-3)15-5-4-13(18)9-19-15;1-10(2)16(21)20-14-7-11(6-12(8-14)17(22)23-3)15-5-4-13(18)9-19-15/h4-10H,1-3H3;4-10H,1-3H3,(H,20,21).
What are the key properties of methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate?
methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate has a molecular weight of 690.59 g/mol, XLogP of 7.07, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-2-pyridinyl)-5-(2-methylpropanoylamino)benzoate;methyl 3-(5-chloro-2-pyridinyl)-5-(5-propan-2-yltetrazol-1-yl)benzoate is sourced from PubChem (CID 158109661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).