(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid

C33H33FN2O4 — CID 166773221

IUPAC(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1[C@H](C(=O)O)CCN1c1nc2cc(OCc3ccccc3)ccc2c(-c2ccc(F)cc2)c1C1CCOCC1
InChIInChI=1S/C33H33FN2O4/c1-21-27(33(37)38)13-16-36(21)32-31(24-14-17-39-18-15-24)30(23-7-9-25(34)10-8-23)28-12-11-26(19-29(28)35-32)40-20-22-5-3-2-4-6-22/h2-12,19,21,24,27H,13-18,20H2,1H3,(H,37,38)/t21?,27-/m1/s1
InChIKeyWCUUCUSHSPOIPA-IAIRZMIISA-N
MW540.64 g/mol
LogP6.81
Rot. Bonds7

About (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid

(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 166773221) has the molecular formula C33H33FN2O4 and a molecular weight of 540.64 g/mol. Its IUPAC name is (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID166773221
Molecular FormulaC33H33FN2O4
Molecular Weight540.64 g/mol
Exact Mass540.24
IUPAC Name(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1[C@H](C(=O)O)CCN1c1nc2cc(OCc3ccccc3)ccc2c(-c2ccc(F)cc2)c1C1CCOCC1
InChIInChI=1S/C33H33FN2O4/c1-21-27(33(37)38)13-16-36(21)32-31(24-14-17-39-18-15-24)30(23-7-9-25(34)10-8-23)28-12-11-26(19-29(28)35-32)40-20-22-5-3-2-4-6-22/h2-12,19,21,24,27H,13-18,20H2,1H3,(H,37,38)/t21?,27-/m1/s1
InChIKeyWCUUCUSHSPOIPA-IAIRZMIISA-N
XLogP6.81
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.64
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid (CID 166773221) is (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid is CC1[C@H](C(=O)O)CCN1c1nc2cc(OCc3ccccc3)ccc2c(-c2ccc(F)cc2)c1C1CCOCC1.
What is the InChIKey of (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WCUUCUSHSPOIPA-IAIRZMIISA-N. The full InChI is InChI=1S/C33H33FN2O4/c1-21-27(33(37)38)13-16-36(21)32-31(24-14-17-39-18-15-24)30(23-7-9-25(34)10-8-23)28-12-11-26(19-29(28)35-32)40-20-22-5-3-2-4-6-22/h2-12,19,21,24,27H,13-18,20H2,1H3,(H,37,38)/t21?,27-/m1/s1.
What are the key properties of (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid?
(3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 540.64 g/mol, XLogP of 6.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(4-fluorophenyl)-3-(oxan-4-yl)-7-phenylmethoxyquinolin-2-yl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 166773221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).