methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate

C21H23N3O5 — CID 70098869

IUPACmethyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1NC(=O)c1ccc(C)nc1OC(=O)NCC1CC1
InChIInChI=1S/C21H23N3O5/c1-12-5-4-6-16(17(12)20(26)28-3)24-18(25)15-10-7-13(2)23-19(15)29-21(27)22-11-14-8-9-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyMFHODFIYTKJSER-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.24
Rot. Bonds6

About methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate

methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate (PubChem CID 70098869) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate
PubChem CID70098869
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate
SMILESCOC(=O)c1c(C)cccc1NC(=O)c1ccc(C)nc1OC(=O)NCC1CC1
InChIInChI=1S/C21H23N3O5/c1-12-5-4-6-16(17(12)20(26)28-3)24-18(25)15-10-7-13(2)23-19(15)29-21(27)22-11-14-8-9-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,22,27)(H,24,25)
InChIKeyMFHODFIYTKJSER-UHFFFAOYSA-N
XLogP3.24
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate?
The IUPAC name of methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate (CID 70098869) is methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate.
What is the SMILES notation for methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate?
The canonical SMILES for methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate is COC(=O)c1c(C)cccc1NC(=O)c1ccc(C)nc1OC(=O)NCC1CC1.
What is the InChIKey of methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate?
The InChIKey is MFHODFIYTKJSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-12-5-4-6-16(17(12)20(26)28-3)24-18(25)15-10-7-13(2)23-19(15)29-21(27)22-11-14-8-9-14/h4-7,10,14H,8-9,11H2,1-3H3,(H,22,27)(H,24,25).
What are the key properties of methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate?
methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate has a molecular weight of 397.43 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyclopropylmethylcarbamoyloxy)-6-methylpyridine-3-carbonyl]amino]-6-methylbenzoate is sourced from PubChem (CID 70098869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).