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

C24H33FN4O3 — CID 121417664

IUPAC(2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
SMILESO=C(O)[C@H](NC[C@@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C24H33FN4O3/c25-19-7-6-17-8-9-26-23(21(17)14-19)29-12-10-28(11-13-29)16-20(30)15-27-22(24(31)32)18-4-2-1-3-5-18/h6-9,14,18,20,22,27,30H,1-5,10-13,15-16H2,(H,31,32)/t20-,22-/m1/s1
InChIKeyVNSGIGSLMXVQLO-IFMALSPDSA-N
MW444.55 g/mol
LogP2.48
Rot. Bonds8

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

(2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid (PubChem CID 121417664) has the molecular formula C24H33FN4O3 and a molecular weight of 444.55 g/mol. Its IUPAC name is (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid.

Molecular Properties

Compound Name(2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
PubChem CID121417664
Molecular FormulaC24H33FN4O3
Molecular Weight444.55 g/mol
Exact Mass444.25
IUPAC Name(2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid
SMILESO=C(O)[C@H](NC[C@@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1
InChIInChI=1S/C24H33FN4O3/c25-19-7-6-17-8-9-26-23(21(17)14-19)29-12-10-28(11-13-29)16-20(30)15-27-22(24(31)32)18-4-2-1-3-5-18/h6-9,14,18,20,22,27,30H,1-5,10-13,15-16H2,(H,31,32)/t20-,22-/m1/s1
InChIKeyVNSGIGSLMXVQLO-IFMALSPDSA-N
XLogP2.48
TPSA88.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid?
The IUPAC name of (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid (CID 121417664) is (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid.
What is the SMILES notation for (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid?
The canonical SMILES for (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid is O=C(O)[C@H](NC[C@@H](O)CN1CCN(c2nccc3ccc(F)cc23)CC1)C1CCCCC1.
What is the InChIKey of (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid?
The InChIKey is VNSGIGSLMXVQLO-IFMALSPDSA-N. The full InChI is InChI=1S/C24H33FN4O3/c25-19-7-6-17-8-9-26-23(21(17)14-19)29-12-10-28(11-13-29)16-20(30)15-27-22(24(31)32)18-4-2-1-3-5-18/h6-9,14,18,20,22,27,30H,1-5,10-13,15-16H2,(H,31,32)/t20-,22-/m1/s1.
What are the key properties of (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid?
(2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid has a molecular weight of 444.55 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyclohexyl-2-[[(2R)-3-[4-(7-fluoroisoquinolin-1-yl)piperazin-1-yl]-2-hydroxypropyl]amino]acetic acid is sourced from PubChem (CID 121417664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).