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

C22H27N3O4 — CID 86707350

IUPAC3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C22H27N3O4/c1-13-6-8-17(22(28)29)15(3)19(13)24-21(27)20-14(2)7-9-18(23-20)25-10-4-5-16(11-25)12-26/h6-9,16,26H,4-5,10-12H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyBVLDTCPPYOKJCV-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.17
Rot. Bonds5

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

3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (PubChem CID 86707350) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.

Molecular Properties

Compound Name3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
PubChem CID86707350
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid
SMILESCc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C
InChIInChI=1S/C22H27N3O4/c1-13-6-8-17(22(28)29)15(3)19(13)24-21(27)20-14(2)7-9-18(23-20)25-10-4-5-16(11-25)12-26/h6-9,16,26H,4-5,10-12H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyBVLDTCPPYOKJCV-UHFFFAOYSA-N
XLogP3.17
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The IUPAC name of 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid (CID 86707350) is 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid.
What is the SMILES notation for 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The canonical SMILES for 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is Cc1ccc(N2CCCC(CO)C2)nc1C(=O)Nc1c(C)ccc(C(=O)O)c1C.
What is the InChIKey of 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
The InChIKey is BVLDTCPPYOKJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13-6-8-17(22(28)29)15(3)19(13)24-21(27)20-14(2)7-9-18(23-20)25-10-4-5-16(11-25)12-26/h6-9,16,26H,4-5,10-12H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid?
3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-(hydroxymethyl)piperidin-1-yl]-3-methylpyridine-2-carbonyl]amino]-2,4-dimethylbenzoic acid is sourced from PubChem (CID 86707350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).