(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol

C27H28N2O4 — CID 57226983

IUPAC(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol
SMILESOC[C@H](Cc1ccc(Oc2cnc3ccccc3c2)cc1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C27H28N2O4/c30-18-22(28-16-23(31)19-32-24-7-2-1-3-8-24)14-20-10-12-25(13-11-20)33-26-15-21-6-4-5-9-27(21)29-17-26/h1-13,15,17,22-23,28,30-31H,14,16,18-19H2/t22-,23-/m0/s1
InChIKeyYOUVVHVOZUAMPC-GOTSBHOMSA-N
MW444.53 g/mol
LogP3.96
Rot. Bonds11

About (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol

(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol (PubChem CID 57226983) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol
PubChem CID57226983
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol
SMILESOC[C@H](Cc1ccc(Oc2cnc3ccccc3c2)cc1)NC[C@H](O)COc1ccccc1
InChIInChI=1S/C27H28N2O4/c30-18-22(28-16-23(31)19-32-24-7-2-1-3-8-24)14-20-10-12-25(13-11-20)33-26-15-21-6-4-5-9-27(21)29-17-26/h1-13,15,17,22-23,28,30-31H,14,16,18-19H2/t22-,23-/m0/s1
InChIKeyYOUVVHVOZUAMPC-GOTSBHOMSA-N
XLogP3.96
TPSA83.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol with MolForge

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Related Compounds

N-ethyl-4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carboxamide
CID 70164182
sodium 2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]acetate
CID 70164492
1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-(3-methoxyphenyl)urea
CID 10298567
3-[4-(bromomethyl)phenoxy]quinoline
CID 107387563
2-[3-[(2S)-3-hydroxy-2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]pyridine-3-carbonitrile
CID 57144622
sodium;hydride;2-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-8-carbonyl]amino]acetic acid
CID 173270847
2-(4-quinolin-3-yloxyphenyl)ethanamine
CID 107388035
ethyl 4-[[4-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenoxy]quinoline-7-carbonyl]amino]butanoate;dihydrochloride
CID 70163766
2-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]propane-1,3-diol
CID 65314255
(2R)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548644
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 40548634
(1R)-1-(5-quinolin-3-yloxy-2-pyridinyl)propan-1-ol
CID 107387500

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol?
The IUPAC name of (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol (CID 57226983) is (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol.
What is the SMILES notation for (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol?
The canonical SMILES for (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol is OC[C@H](Cc1ccc(Oc2cnc3ccccc3c2)cc1)NC[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol?
The InChIKey is YOUVVHVOZUAMPC-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H28N2O4/c30-18-22(28-16-23(31)19-32-24-7-2-1-3-8-24)14-20-10-12-25(13-11-20)33-26-15-21-6-4-5-9-27(21)29-17-26/h1-13,15,17,22-23,28,30-31H,14,16,18-19H2/t22-,23-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol?
(2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol has a molecular weight of 444.53 g/mol, XLogP of 3.96, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-(4-quinolin-3-yloxyphenyl)propan-1-ol is sourced from PubChem (CID 57226983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).