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

C21H25N3O4 — CID 86707358

IUPAC4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C21H25N3O4/c1-12-4-5-17(24-7-6-15(10-24)11-25)22-19(12)20(26)23-18-13(2)8-16(21(27)28)9-14(18)3/h4-5,8-9,15,25H,6-7,10-11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyZGZZLMPQKBZVQE-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.78
Rot. Bonds5

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

4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (PubChem CID 86707358) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
PubChem CID86707358
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid
SMILESCc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C21H25N3O4/c1-12-4-5-17(24-7-6-15(10-24)11-25)22-19(12)20(26)23-18-13(2)8-16(21(27)28)9-14(18)3/h4-5,8-9,15,25H,6-7,10-11H2,1-3H3,(H,23,26)(H,27,28)
InChIKeyZGZZLMPQKBZVQE-UHFFFAOYSA-N
XLogP2.78
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The IUPAC name of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid (CID 86707358) is 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is Cc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C.
What is the InChIKey of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
The InChIKey is ZGZZLMPQKBZVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-12-4-5-17(24-7-6-15(10-24)11-25)22-19(12)20(26)23-18-13(2)8-16(21(27)28)9-14(18)3/h4-5,8-9,15,25H,6-7,10-11H2,1-3H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid?
4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid has a molecular weight of 383.45 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid is sourced from PubChem (CID 86707358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).