5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

C22H27N3O2 — CID 118302019

IUPAC5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCC1(CN[C@@H]2CC2c2ccccc2)CCN(c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C22H27N3O2/c1-22(15-24-20-13-18(20)16-5-3-2-4-6-16)9-11-25(12-10-22)17-7-8-19(21(26)27)23-14-17/h2-8,14,18,20,24H,9-13,15H2,1H3,(H,26,27)/t18?,20-/m1/s1
InChIKeyMIFLEVHKDQXRCG-ROPPNANJSA-N
MW365.48 g/mol
LogP3.53
Rot. Bonds6

About 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 118302019) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID118302019
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCC1(CN[C@@H]2CC2c2ccccc2)CCN(c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C22H27N3O2/c1-22(15-24-20-13-18(20)16-5-3-2-4-6-16)9-11-25(12-10-22)17-7-8-19(21(26)27)23-14-17/h2-8,14,18,20,24H,9-13,15H2,1H3,(H,26,27)/t18?,20-/m1/s1
InChIKeyMIFLEVHKDQXRCG-ROPPNANJSA-N
XLogP3.53
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 118302019) is 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is CC1(CN[C@@H]2CC2c2ccccc2)CCN(c2ccc(C(=O)O)nc2)CC1.
What is the InChIKey of 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is MIFLEVHKDQXRCG-ROPPNANJSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-22(15-24-20-13-18(20)16-5-3-2-4-6-16)9-11-25(12-10-22)17-7-8-19(21(26)27)23-14-17/h2-8,14,18,20,24H,9-13,15H2,1H3,(H,26,27)/t18?,20-/m1/s1.
What are the key properties of 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 365.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methyl-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 118302019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).