5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride

C24H31Cl2N3O2 — CID 122641315

IUPAC5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESC/C(=C\c1ccccc1)C1CC1NC1CCN(Cc2ccc(C(=O)O)nc2)CC1.Cl.Cl
InChIInChI=1S/C24H29N3O2.2ClH/c1-17(13-18-5-3-2-4-6-18)21-14-23(21)26-20-9-11-27(12-10-20)16-19-7-8-22(24(28)29)25-15-19;;/h2-8,13,15,20-21,23,26H,9-12,14,16H2,1H3,(H,28,29);2*1H/b17-13+;;
InChIKeyOBKYLWILVPAXKS-ZEIDDFDZSA-N
MW464.44 g/mol
LogP4.67
Rot. Bonds7

About 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride

5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride (PubChem CID 122641315) has the molecular formula C24H31Cl2N3O2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
PubChem CID122641315
Molecular FormulaC24H31Cl2N3O2
Molecular Weight464.44 g/mol
Exact Mass463.18
IUPAC Name5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride
SMILESC/C(=C\c1ccccc1)C1CC1NC1CCN(Cc2ccc(C(=O)O)nc2)CC1.Cl.Cl
InChIInChI=1S/C24H29N3O2.2ClH/c1-17(13-18-5-3-2-4-6-18)21-14-23(21)26-20-9-11-27(12-10-20)16-19-7-8-22(24(28)29)25-15-19;;/h2-8,13,15,20-21,23,26H,9-12,14,16H2,1H3,(H,28,29);2*1H/b17-13+;;
InChIKeyOBKYLWILVPAXKS-ZEIDDFDZSA-N
XLogP4.67
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride with MolForge

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Related Compounds

2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetic acid
CID 122641059
methyl 2-[4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]acetate;dihydrochloride
CID 122641007
4-[[4-[[2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 122641282
5-[[[4-[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]methyl]pyridine-2-carboxylic acid
CID 122641333
N-[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]-1-pyrimidin-2-ylpiperidin-4-amine
CID 122641169
4-[[4-[[(1R,2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoic acid;bis(2,2,2-trifluoroacetic acid)
CID 122640940
tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
CID 122649745
2,2-dimethyl-3-[[4-[[(2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexyl]amino]propanoic acid
CID 138711790
N-[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]azetidin-3-amine
CID 122641214
4-[[(1R,2S)-2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]cyclohexan-1-ol;2,2,2-trifluoroacetic acid
CID 138677722
5-(1,3-dihydroisoindol-2-ylmethyl)pyridine-2-carboxylic acid
CID 117213210
5-[[[3-[[[2-[(E)-1-phenylbut-1-en-2-yl]cyclopropyl]amino]methyl]cyclobutyl]amino]methyl]pyridine-2-carboxylic acid;dihydrochloride
CID 138677720

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The IUPAC name of 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride (CID 122641315) is 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride.
What is the SMILES notation for 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The canonical SMILES for 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride is C/C(=C\c1ccccc1)C1CC1NC1CCN(Cc2ccc(C(=O)O)nc2)CC1.Cl.Cl.
What is the InChIKey of 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
The InChIKey is OBKYLWILVPAXKS-ZEIDDFDZSA-N. The full InChI is InChI=1S/C24H29N3O2.2ClH/c1-17(13-18-5-3-2-4-6-18)21-14-23(21)26-20-9-11-27(12-10-20)16-19-7-8-22(24(28)29)25-15-19;;/h2-8,13,15,20-21,23,26H,9-12,14,16H2,1H3,(H,28,29);2*1H/b17-13+;;.
What are the key properties of 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride?
5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride has a molecular weight of 464.44 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[2-[(E)-1-phenylprop-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]pyridine-2-carboxylic acid;dihydrochloride is sourced from PubChem (CID 122641315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).