4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid

C26H30N2O3 — CID 150451049

IUPAC4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C26H30N2O3/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)27-17-19-10-11-25(31-2)24(16-19)21-12-14-28(15-13-21)26(29)30/h3-11,16,18,21,27H,12-15,17H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyHNUPOTGPFYWNOW-GOSISDBHSA-N
MW418.54 g/mol
LogP5.56
Rot. Bonds6

About 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid

4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid (PubChem CID 150451049) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid
PubChem CID150451049
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid
SMILESCOc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1C1CCN(C(=O)O)CC1
InChIInChI=1S/C26H30N2O3/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)27-17-19-10-11-25(31-2)24(16-19)21-12-14-28(15-13-21)26(29)30/h3-11,16,18,21,27H,12-15,17H2,1-2H3,(H,29,30)/t18-/m1/s1
InChIKeyHNUPOTGPFYWNOW-GOSISDBHSA-N
XLogP5.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid (CID 150451049) is 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid is COc1ccc(CN[C@H](C)c2cccc3ccccc23)cc1C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid?
The InChIKey is HNUPOTGPFYWNOW-GOSISDBHSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-18(22-9-5-7-20-6-3-4-8-23(20)22)27-17-19-10-11-25(31-2)24(16-19)21-12-14-28(15-13-21)26(29)30/h3-11,16,18,21,27H,12-15,17H2,1-2H3,(H,29,30)/t18-/m1/s1.
What are the key properties of 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid?
4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid has a molecular weight of 418.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 150451049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).