3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid

C29H33N3O2 — CID 118302903

IUPAC3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C29H33N3O2/c33-28(34)24-10-6-7-22(17-24)19-29(21-31-27-18-26(27)23-8-2-1-3-9-23)12-15-32(16-13-29)20-25-11-4-5-14-30-25/h1-11,14,17,26-27,31H,12-13,15-16,18-21H2,(H,33,34)/t26?,27-/m1/s1
InChIKeyIYWXJGBPAAKFCT-SSYAZFEXSA-N
MW455.60 g/mol
LogP4.75
Rot. Bonds9

About 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid

3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid (PubChem CID 118302903) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid
PubChem CID118302903
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Name3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid
SMILESO=C(O)c1cccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(Cc3ccccn3)CC2)c1
InChIInChI=1S/C29H33N3O2/c33-28(34)24-10-6-7-22(17-24)19-29(21-31-27-18-26(27)23-8-2-1-3-9-23)12-15-32(16-13-29)20-25-11-4-5-14-30-25/h1-11,14,17,26-27,31H,12-13,15-16,18-21H2,(H,33,34)/t26?,27-/m1/s1
InChIKeyIYWXJGBPAAKFCT-SSYAZFEXSA-N
XLogP4.75
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid (CID 118302903) is 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid is O=C(O)c1cccc(CC2(CN[C@@H]3CC3c3ccccc3)CCN(Cc3ccccn3)CC2)c1.
What is the InChIKey of 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid?
The InChIKey is IYWXJGBPAAKFCT-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H33N3O2/c33-28(34)24-10-6-7-22(17-24)19-29(21-31-27-18-26(27)23-8-2-1-3-9-23)12-15-32(16-13-29)20-25-11-4-5-14-30-25/h1-11,14,17,26-27,31H,12-13,15-16,18-21H2,(H,33,34)/t26?,27-/m1/s1.
What are the key properties of 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid?
3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid has a molecular weight of 455.60 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]-1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]benzoic acid is sourced from PubChem (CID 118302903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).