6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid

C29H29FN2O3 — CID 19708568

IUPAC6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc(OC(C)(C)C)cc3F)cc2)nc2ccc(CCN)cc2c1C(=O)O
InChIInChI=1S/C29H29FN2O3/c1-17-26(28(33)34)23-15-18(13-14-31)5-12-25(23)32-27(17)20-8-6-19(7-9-20)22-11-10-21(16-24(22)30)35-29(2,3)4/h5-12,15-16H,13-14,31H2,1-4H3,(H,33,34)
InChIKeyGCCKCLXRLOLQPX-UHFFFAOYSA-N
MW472.56 g/mol
LogP6.39
Rot. Bonds6

About 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid

6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid (PubChem CID 19708568) has the molecular formula C29H29FN2O3 and a molecular weight of 472.56 g/mol. Its IUPAC name is 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid
PubChem CID19708568
Molecular FormulaC29H29FN2O3
Molecular Weight472.56 g/mol
Exact Mass472.22
IUPAC Name6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid
SMILESCc1c(-c2ccc(-c3ccc(OC(C)(C)C)cc3F)cc2)nc2ccc(CCN)cc2c1C(=O)O
InChIInChI=1S/C29H29FN2O3/c1-17-26(28(33)34)23-15-18(13-14-31)5-12-25(23)32-27(17)20-8-6-19(7-9-20)22-11-10-21(16-24(22)30)35-29(2,3)4/h5-12,15-16H,13-14,31H2,1-4H3,(H,33,34)
InChIKeyGCCKCLXRLOLQPX-UHFFFAOYSA-N
XLogP6.39
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid?
The IUPAC name of 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid (CID 19708568) is 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid.
What is the SMILES notation for 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid?
The canonical SMILES for 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid is Cc1c(-c2ccc(-c3ccc(OC(C)(C)C)cc3F)cc2)nc2ccc(CCN)cc2c1C(=O)O.
What is the InChIKey of 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid?
The InChIKey is GCCKCLXRLOLQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN2O3/c1-17-26(28(33)34)23-15-18(13-14-31)5-12-25(23)32-27(17)20-8-6-19(7-9-20)22-11-10-21(16-24(22)30)35-29(2,3)4/h5-12,15-16H,13-14,31H2,1-4H3,(H,33,34).
What are the key properties of 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid?
6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid has a molecular weight of 472.56 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-2-[4-[2-fluoro-4-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-3-methylquinoline-4-carboxylic acid is sourced from PubChem (CID 19708568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).