3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride

C31H39ClN2O3 — CID 66905862

IUPAC3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride
SMILESC[C@@H](NCC1CCN(C(=O)CC(C)(C)CC(=O)O)CC1c1ccccc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C31H38N2O3.ClH/c1-22(26-15-9-13-23-12-7-8-14-27(23)26)32-20-25-16-17-33(21-28(25)24-10-5-4-6-11-24)29(34)18-31(2,3)19-30(35)36;/h4-15,22,25,28,32H,16-21H2,1-3H3,(H,35,36);1H/t22-,25?,28?;/m1./s1
InChIKeyXQVDVFRDGGEUFQ-XFYGYUHSSA-N
MW523.12 g/mol
LogP6.44
Rot. Bonds9

About 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride

3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride (PubChem CID 66905862) has the molecular formula C31H39ClN2O3 and a molecular weight of 523.12 g/mol. Its IUPAC name is 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride
PubChem CID66905862
Molecular FormulaC31H39ClN2O3
Molecular Weight523.12 g/mol
Exact Mass522.26
IUPAC Name3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride
SMILESC[C@@H](NCC1CCN(C(=O)CC(C)(C)CC(=O)O)CC1c1ccccc1)c1cccc2ccccc12.Cl
InChIInChI=1S/C31H38N2O3.ClH/c1-22(26-15-9-13-23-12-7-8-14-27(23)26)32-20-25-16-17-33(21-28(25)24-10-5-4-6-11-24)29(34)18-31(2,3)19-30(35)36;/h4-15,22,25,28,32H,16-21H2,1-3H3,(H,35,36);1H/t22-,25?,28?;/m1./s1
InChIKeyXQVDVFRDGGEUFQ-XFYGYUHSSA-N
XLogP6.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid;hydrochloride
CID 66906017
3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidine-1-carbonyl]benzoic acid
CID 59178526
4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]benzoic acid
CID 59178751
4-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]benzoic acid;hydrochloride
CID 162324135
(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carboxylic acid
CID 68913794
(3R)-3-methyl-5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-5-oxopentanoic acid
CID 59178554
4-[[4-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidin-1-yl]-4-oxobutanoyl]amino]benzoic acid
CID 59178652
1-methyl-4-[(E)-3-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-3-oxoprop-1-enyl]pyrrole-2-carboxylic acid
CID 59178518
2,2-dimethyl-3-[(3R,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxypropanoic acid;hydrochloride
CID 68916594
5-[(3S,4S)-3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpyrrolidine-1-carbonyl]oxybenzene-1,3-dicarboxylic acid
CID 68909894
5-[[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 59178665
5-[3-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-4-phenylpiperidine-1-carbonyl]-1H-pyrrole-2-carboxylic acid
CID 59178591

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
The IUPAC name of 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride (CID 66905862) is 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride.
What is the SMILES notation for 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
The canonical SMILES for 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride is C[C@@H](NCC1CCN(C(=O)CC(C)(C)CC(=O)O)CC1c1ccccc1)c1cccc2ccccc12.Cl.
What is the InChIKey of 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
The InChIKey is XQVDVFRDGGEUFQ-XFYGYUHSSA-N. The full InChI is InChI=1S/C31H38N2O3.ClH/c1-22(26-15-9-13-23-12-7-8-14-27(23)26)32-20-25-16-17-33(21-28(25)24-10-5-4-6-11-24)29(34)18-31(2,3)19-30(35)36;/h4-15,22,25,28,32H,16-21H2,1-3H3,(H,35,36);1H/t22-,25?,28?;/m1./s1.
What are the key properties of 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride?
3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride has a molecular weight of 523.12 g/mol, XLogP of 6.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-5-oxopentanoic acid;hydrochloride is sourced from PubChem (CID 66905862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).