(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid

C25H29FN4O3 — CID 121417610

IUPAC(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](NC[C@@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)c1ccccc1
InChIInChI=1S/C25H29FN4O3/c26-20-7-6-18-8-9-27-25(22(18)14-20)30-12-10-29(11-13-30)17-21(31)16-28-23(15-24(32)33)19-4-2-1-3-5-19/h1-9,14,21,23,28,31H,10-13,15-17H2,(H,32,33)/t21-,23-/m1/s1
InChIKeyAUUXSNYZRNGOFJ-FYYLOGMGSA-N
MW452.53 g/mol
LogP2.66
Rot. Bonds9

About (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid

(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid (PubChem CID 121417610) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid
PubChem CID121417610
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)C[C@@H](NC[C@@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)c1ccccc1
InChIInChI=1S/C25H29FN4O3/c26-20-7-6-18-8-9-27-25(22(18)14-20)30-12-10-29(11-13-30)17-21(31)16-28-23(15-24(32)33)19-4-2-1-3-5-19/h1-9,14,21,23,28,31H,10-13,15-17H2,(H,32,33)/t21-,23-/m1/s1
InChIKeyAUUXSNYZRNGOFJ-FYYLOGMGSA-N
XLogP2.66
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid (CID 121417610) is (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid is O=C(O)C[C@@H](NC[C@@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)c1ccccc1.
What is the InChIKey of (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid?
The InChIKey is AUUXSNYZRNGOFJ-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H29FN4O3/c26-20-7-6-18-8-9-27-25(22(18)14-20)30-12-10-29(11-13-30)17-21(31)16-28-23(15-24(32)33)19-4-2-1-3-5-19/h1-9,14,21,23,28,31H,10-13,15-17H2,(H,32,33)/t21-,23-/m1/s1.
What are the key properties of (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid?
(3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid has a molecular weight of 452.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 121417610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).