3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid

C25H35FN4O3 — CID 121417681

IUPAC3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid
SMILESO=C(O)CC(NC[C@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C25H35FN4O3/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/h6-9,14,19,21,23,28,31H,1-5,10-13,15-17H2,(H,32,33)/t21-,23?/m0/s1
InChIKeyQWLDZXQHFUPRHE-BBQAJUCSSA-N
MW458.58 g/mol
LogP2.87
Rot. Bonds9

About 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid

3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid (PubChem CID 121417681) has the molecular formula C25H35FN4O3 and a molecular weight of 458.58 g/mol. Its IUPAC name is 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid
PubChem CID121417681
Molecular FormulaC25H35FN4O3
Molecular Weight458.58 g/mol
Exact Mass458.27
IUPAC Name3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid
SMILESO=C(O)CC(NC[C@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C25H35FN4O3/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/h6-9,14,19,21,23,28,31H,1-5,10-13,15-17H2,(H,32,33)/t21-,23?/m0/s1
InChIKeyQWLDZXQHFUPRHE-BBQAJUCSSA-N
XLogP2.87
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid?
The IUPAC name of 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid (CID 121417681) is 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid?
The canonical SMILES for 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid is O=C(O)CC(NC[C@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid?
The InChIKey is QWLDZXQHFUPRHE-BBQAJUCSSA-N. The full InChI is InChI=1S/C25H35FN4O3/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/h6-9,14,19,21,23,28,31H,1-5,10-13,15-17H2,(H,32,33)/t21-,23?/m0/s1.
What are the key properties of 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid?
3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid has a molecular weight of 458.58 g/mol, XLogP of 2.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-3-[[(2S)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]propanoic acid is sourced from PubChem (CID 121417681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).