(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid

C28H30N2O4 — CID 68562108

IUPAC(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1cnc2cccc(CCC[C@H]3CCN(Cc4cc5ccccc5o4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H30N2O4/c1-33-22-15-24-19(9-5-10-26(24)29-16-22)7-4-8-20-12-13-30(18-25(20)28(31)32)17-23-14-21-6-2-3-11-27(21)34-23/h2-3,5-6,9-11,14-16,20,25H,4,7-8,12-13,17-18H2,1H3,(H,31,32)/t20-,25-/m0/s1
InChIKeyKTMXFKBIODYSPF-CPJSRVTESA-N
MW458.56 g/mol
LogP5.54
Rot. Bonds8

About (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid

(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 68562108) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid
PubChem CID68562108
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1cnc2cccc(CCC[C@H]3CCN(Cc4cc5ccccc5o4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H30N2O4/c1-33-22-15-24-19(9-5-10-26(24)29-16-22)7-4-8-20-12-13-30(18-25(20)28(31)32)17-23-14-21-6-2-3-11-27(21)34-23/h2-3,5-6,9-11,14-16,20,25H,4,7-8,12-13,17-18H2,1H3,(H,31,32)/t20-,25-/m0/s1
InChIKeyKTMXFKBIODYSPF-CPJSRVTESA-N
XLogP5.54
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid (CID 68562108) is (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid is COc1cnc2cccc(CCC[C@H]3CCN(Cc4cc5ccccc5o4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is KTMXFKBIODYSPF-CPJSRVTESA-N. The full InChI is InChI=1S/C28H30N2O4/c1-33-22-15-24-19(9-5-10-26(24)29-16-22)7-4-8-20-12-13-30(18-25(20)28(31)32)17-23-14-21-6-2-3-11-27(21)34-23/h2-3,5-6,9-11,14-16,20,25H,4,7-8,12-13,17-18H2,1H3,(H,31,32)/t20-,25-/m0/s1.
What are the key properties of (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid?
(3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1-benzofuran-2-ylmethyl)-4-[3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 68562108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).