1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid

C30H30N2O4 — CID 4045952

IUPAC1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2cnc3ccccc3c2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C30H30N2O4/c1-35-28-17-23(13-14-27(28)36-20-21-8-3-2-4-9-21)29(32-15-7-11-24(19-32)30(33)34)25-16-22-10-5-6-12-26(22)31-18-25/h2-6,8-10,12-14,16-18,24,29H,7,11,15,19-20H2,1H3,(H,33,34)
InChIKeyRRAPVIXHSKPDDS-UHFFFAOYSA-N
MW482.58 g/mol
LogP5.71
Rot. Bonds8

About 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid

1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid (PubChem CID 4045952) has the molecular formula C30H30N2O4 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
PubChem CID4045952
Molecular FormulaC30H30N2O4
Molecular Weight482.58 g/mol
Exact Mass482.22
IUPAC Name1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
SMILESCOc1cc(C(c2cnc3ccccc3c2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1
InChIInChI=1S/C30H30N2O4/c1-35-28-17-23(13-14-27(28)36-20-21-8-3-2-4-9-21)29(32-15-7-11-24(19-32)30(33)34)25-16-22-10-5-6-12-26(22)31-18-25/h2-6,8-10,12-14,16-18,24,29H,7,11,15,19-20H2,1H3,(H,33,34)
InChIKeyRRAPVIXHSKPDDS-UHFFFAOYSA-N
XLogP5.71
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]piperidine-3-carboxylic acid
CID 3384349
1-[(3-methoxy-4-phenylmethoxyphenyl)-pyridin-2-ylmethyl]piperidine-3-carboxylic acid
CID 3887365
1-[(3-ethoxy-4-phenylmethoxyphenyl)-naphthalen-1-ylmethyl]piperidine-3-carboxylic acid
CID 4992968
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992512
1-[(4-bromophenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid
CID 5030053
1-[isoquinolin-6-yl(quinolin-3-yl)methyl]piperidine-3-carboxylic acid
CID 3918401
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(4-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 3874488
1-[1,3-benzothiazol-2-yl-(4-ethoxy-3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3664904
1-[1-benzothiophen-2-yl-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4284023
1-[(3,4-diethoxyphenyl)-(2-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4004052
1-[(2,3-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4992513
1-[(2-phenylmethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 3420287

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid (CID 4045952) is 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid is COc1cc(C(c2cnc3ccccc3c2)N2CCCC(C(=O)O)C2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
The InChIKey is RRAPVIXHSKPDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O4/c1-35-28-17-23(13-14-27(28)36-20-21-8-3-2-4-9-21)29(32-15-7-11-24(19-32)30(33)34)25-16-22-10-5-6-12-26(22)31-18-25/h2-6,8-10,12-14,16-18,24,29H,7,11,15,19-20H2,1H3,(H,33,34).
What are the key properties of 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid?
1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-4-phenylmethoxyphenyl)-quinolin-3-ylmethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 4045952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).