N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide

C18H19N3O3 — CID 141417259

IUPACN-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1COC[C@@H]1N1CCn2c(cc3ccccc32)C1=O
InChIInChI=1S/C18H19N3O3/c1-2-17(22)19-13-10-24-11-16(13)21-8-7-20-14-6-4-3-5-12(14)9-15(20)18(21)23/h2-6,9,13,16H,1,7-8,10-11H2,(H,19,22)/t13-,16+/m1/s1
InChIKeyNULHCAJROHPJBT-CJNGLKHVSA-N
MW325.37 g/mol
LogP1.17
Rot. Bonds3

About N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide

N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide (PubChem CID 141417259) has the molecular formula C18H19N3O3 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide
PubChem CID141417259
Molecular FormulaC18H19N3O3
Molecular Weight325.37 g/mol
Exact Mass325.14
IUPAC NameN-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@@H]1COC[C@@H]1N1CCn2c(cc3ccccc32)C1=O
InChIInChI=1S/C18H19N3O3/c1-2-17(22)19-13-10-24-11-16(13)21-8-7-20-14-6-4-3-5-12(14)9-15(20)18(21)23/h2-6,9,13,16H,1,7-8,10-11H2,(H,19,22)/t13-,16+/m1/s1
InChIKeyNULHCAJROHPJBT-CJNGLKHVSA-N
XLogP1.17
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide (CID 141417259) is N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide is C=CC(=O)N[C@@H]1COC[C@@H]1N1CCn2c(cc3ccccc32)C1=O.
What is the InChIKey of N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide?
The InChIKey is NULHCAJROHPJBT-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H19N3O3/c1-2-17(22)19-13-10-24-11-16(13)21-8-7-20-14-6-4-3-5-12(14)9-15(20)18(21)23/h2-6,9,13,16H,1,7-8,10-11H2,(H,19,22)/t13-,16+/m1/s1.
What are the key properties of N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide?
N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide has a molecular weight of 325.37 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl)oxolan-3-yl]prop-2-enamide is sourced from PubChem (CID 141417259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).