7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

C16H21N3O — CID 45272044

IUPAC7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
InChIInChI=1S/C16H21N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h5-6,10,15H,1-4,7-9,11H2,(H,17,20)
InChIKeyBWHGMPCLAXAFFD-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.20
Rot. Bonds2

About 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one

7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (PubChem CID 45272044) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.

Molecular Properties

Compound Name7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
PubChem CID45272044
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one
SMILESO=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12
InChIInChI=1S/C16H21N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h5-6,10,15H,1-4,7-9,11H2,(H,17,20)
InChIKeyBWHGMPCLAXAFFD-UHFFFAOYSA-N
XLogP2.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The IUPAC name of 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one (CID 45272044) is 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one.
What is the SMILES notation for 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The canonical SMILES for 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is O=C1Nc2cc(CN3CCCC3)ccc2N2CCCC12.
What is the InChIKey of 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
The InChIKey is BWHGMPCLAXAFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c20-16-15-4-3-9-19(15)14-6-5-12(10-13(14)17-16)11-18-7-1-2-8-18/h5-6,10,15H,1-4,7-9,11H2,(H,17,20).
What are the key properties of 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one?
7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one has a molecular weight of 271.36 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyrrolidin-1-ylmethyl)-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxalin-4-one is sourced from PubChem (CID 45272044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).