4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid

C34H32N2O5 — CID 70163177

IUPAC4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(Oc3ccc(CCN(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C34H32N2O5/c37-28(24-40-29-9-5-2-6-10-29)23-36(22-26-7-3-1-4-8-26)20-18-25-11-14-30(15-12-25)41-33-17-19-35-32-21-27(34(38)39)13-16-31(32)33/h1-17,19,21,28,37H,18,20,22-24H2,(H,38,39)/t28-/m0/s1
InChIKeyJASJUBKQRRLOLC-NDEPHWFRSA-N
MW548.64 g/mol
LogP6.21
Rot. Bonds13

About 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid

4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid (PubChem CID 70163177) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid
PubChem CID70163177
Molecular FormulaC34H32N2O5
Molecular Weight548.64 g/mol
Exact Mass548.23
IUPAC Name4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid
SMILESO=C(O)c1ccc2c(Oc3ccc(CCN(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1
InChIInChI=1S/C34H32N2O5/c37-28(24-40-29-9-5-2-6-10-29)23-36(22-26-7-3-1-4-8-26)20-18-25-11-14-30(15-12-25)41-33-17-19-35-32-21-27(34(38)39)13-16-31(32)33/h1-17,19,21,28,37H,18,20,22-24H2,(H,38,39)/t28-/m0/s1
InChIKeyJASJUBKQRRLOLC-NDEPHWFRSA-N
XLogP6.21
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid?
The IUPAC name of 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid (CID 70163177) is 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid?
The canonical SMILES for 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid is O=C(O)c1ccc2c(Oc3ccc(CCN(Cc4ccccc4)C[C@H](O)COc4ccccc4)cc3)ccnc2c1.
What is the InChIKey of 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid?
The InChIKey is JASJUBKQRRLOLC-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H32N2O5/c37-28(24-40-29-9-5-2-6-10-29)23-36(22-26-7-3-1-4-8-26)20-18-25-11-14-30(15-12-25)41-33-17-19-35-32-21-27(34(38)39)13-16-31(32)33/h1-17,19,21,28,37H,18,20,22-24H2,(H,38,39)/t28-/m0/s1.
What are the key properties of 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid?
4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid has a molecular weight of 548.64 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[benzyl-[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenoxy]quinoline-7-carboxylic acid is sourced from PubChem (CID 70163177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).