(4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

C21H34N2O3 — CID 124893517

IUPAC(4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1cc2n(c1)[C@H](CCOCC1CCOCC1)CN(CC1CCOCC1)C2
InChIInChI=1S/C21H34N2O3/c1-2-20-15-22(14-18-3-9-24-10-4-18)16-21(23(20)8-1)7-13-26-17-19-5-11-25-12-6-19/h1-2,8,18-19,21H,3-7,9-17H2/t21-/m1/s1
InChIKeyLLVPDFPJBNFVCC-OAQYLSRUSA-N
MW362.51 g/mol
LogP3.10
Rot. Bonds7

About (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine

(4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124893517) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124893517
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name(4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine
SMILESc1cc2n(c1)[C@H](CCOCC1CCOCC1)CN(CC1CCOCC1)C2
InChIInChI=1S/C21H34N2O3/c1-2-20-15-22(14-18-3-9-24-10-4-18)16-21(23(20)8-1)7-13-26-17-19-5-11-25-12-6-19/h1-2,8,18-19,21H,3-7,9-17H2/t21-/m1/s1
InChIKeyLLVPDFPJBNFVCC-OAQYLSRUSA-N
XLogP3.10
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine (CID 124893517) is (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is c1cc2n(c1)[C@H](CCOCC1CCOCC1)CN(CC1CCOCC1)C2.
What is the InChIKey of (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is LLVPDFPJBNFVCC-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H34N2O3/c1-2-20-15-22(14-18-3-9-24-10-4-18)16-21(23(20)8-1)7-13-26-17-19-5-11-25-12-6-19/h1-2,8,18-19,21H,3-7,9-17H2/t21-/m1/s1.
What are the key properties of (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine?
(4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 362.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[2-(oxan-4-ylmethoxy)ethyl]-2-(oxan-4-ylmethyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124893517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).