methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate

C22H27N3O4 — CID 86707356

IUPACmethyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CO)C3)ccc2C)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-13-5-6-18(25-8-7-16(11-25)12-26)23-20(13)21(27)24-19-14(2)9-17(10-15(19)3)22(28)29-4/h5-6,9-10,16,26H,7-8,11-12H2,1-4H3,(H,24,27)
InChIKeyDKKIOCYBDVCUHZ-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.86
Rot. Bonds5

About methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate

methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate (PubChem CID 86707356) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
PubChem CID86707356
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Namemethyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate
SMILESCOC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CO)C3)ccc2C)c(C)c1
InChIInChI=1S/C22H27N3O4/c1-13-5-6-18(25-8-7-16(11-25)12-26)23-20(13)21(27)24-19-14(2)9-17(10-15(19)3)22(28)29-4/h5-6,9-10,16,26H,7-8,11-12H2,1-4H3,(H,24,27)
InChIKeyDKKIOCYBDVCUHZ-UHFFFAOYSA-N
XLogP2.86
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?
The IUPAC name of methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate (CID 86707356) is methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?
The canonical SMILES for methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate is COC(=O)c1cc(C)c(NC(=O)c2nc(N3CCC(CO)C3)ccc2C)c(C)c1.
What is the InChIKey of methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?
The InChIKey is DKKIOCYBDVCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-5-6-18(25-8-7-16(11-25)12-26)23-20(13)21(27)24-19-14(2)9-17(10-15(19)3)22(28)29-4/h5-6,9-10,16,26H,7-8,11-12H2,1-4H3,(H,24,27).
What are the key properties of methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate?
methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate has a molecular weight of 397.48 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoate is sourced from PubChem (CID 86707356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).