2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid

C27H39N5O3 — CID 25212538

IUPAC2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid
SMILESO=C(O)CN[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C27H39N5O3/c33-25(34)18-28-20-12-15-31(19-20)26-27(35)32(24-11-7-6-10-23(24)29-26)22-13-16-30(17-14-22)21-8-4-2-1-3-5-9-21/h6-7,10-11,20-22,28H,1-5,8-9,12-19H2,(H,33,34)/t20-/m0/s1
InChIKeyAXYVJLWPMWGUNF-FQEVSTJZSA-N
MW481.64 g/mol
LogP3.40
Rot. Bonds6

About 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid

2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid (PubChem CID 25212538) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid
PubChem CID25212538
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid
SMILESO=C(O)CN[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1
InChIInChI=1S/C27H39N5O3/c33-25(34)18-28-20-12-15-31(19-20)26-27(35)32(24-11-7-6-10-23(24)29-26)22-13-16-30(17-14-22)21-8-4-2-1-3-5-9-21/h6-7,10-11,20-22,28H,1-5,8-9,12-19H2,(H,33,34)/t20-/m0/s1
InChIKeyAXYVJLWPMWGUNF-FQEVSTJZSA-N
XLogP3.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid (CID 25212538) is 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid is O=C(O)CN[C@H]1CCN(c2nc3ccccc3n(C3CCN(C4CCCCCCC4)CC3)c2=O)C1.
What is the InChIKey of 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid?
The InChIKey is AXYVJLWPMWGUNF-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H39N5O3/c33-25(34)18-28-20-12-15-31(19-20)26-27(35)32(24-11-7-6-10-23(24)29-26)22-13-16-30(17-14-22)21-8-4-2-1-3-5-9-21/h6-7,10-11,20-22,28H,1-5,8-9,12-19H2,(H,33,34)/t20-/m0/s1.
What are the key properties of 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid?
2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid has a molecular weight of 481.64 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[4-(1-cyclooctylpiperidin-4-yl)-3-oxoquinoxalin-2-yl]pyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 25212538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).