4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

C23H29N3O3 — CID 118302020

IUPAC4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(c2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C23H29N3O3/c1-29-16-23(15-25-20-14-19(20)17-5-3-2-4-6-17)8-11-26(12-9-23)18-7-10-24-21(13-18)22(27)28/h2-7,10,13,19-20,25H,8-9,11-12,14-16H2,1H3,(H,27,28)/t19?,20-/m1/s1
InChIKeyWZOQXTZWNOQFGI-GFOWMXPYSA-N
MW395.50 g/mol
LogP3.16
Rot. Bonds8

About 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 118302020) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID118302020
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(c2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C23H29N3O3/c1-29-16-23(15-25-20-14-19(20)17-5-3-2-4-6-17)8-11-26(12-9-23)18-7-10-24-21(13-18)22(27)28/h2-7,10,13,19-20,25H,8-9,11-12,14-16H2,1H3,(H,27,28)/t19?,20-/m1/s1
InChIKeyWZOQXTZWNOQFGI-GFOWMXPYSA-N
XLogP3.16
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 118302020) is 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(c2ccnc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is WZOQXTZWNOQFGI-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-29-16-23(15-25-20-14-19(20)17-5-3-2-4-6-17)8-11-26(12-9-23)18-7-10-24-21(13-18)22(27)28/h2-7,10,13,19-20,25H,8-9,11-12,14-16H2,1H3,(H,27,28)/t19?,20-/m1/s1.
What are the key properties of 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118302020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).