(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one

C23H31N3O2 — CID 142213051

IUPAC(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one
SMILESCCN1C2CC[C@H](COc3ccc4ccccc4c3)N2C(=O)[C@@H]1CCCCN
InChIInChI=1S/C23H31N3O2/c1-2-25-21(9-5-6-14-24)23(27)26-19(11-13-22(25)26)16-28-20-12-10-17-7-3-4-8-18(17)15-20/h3-4,7-8,10,12,15,19,21-22H,2,5-6,9,11,13-14,16,24H2,1H3/t19-,21+,22?/m1/s1
InChIKeyLCOVNDKIRVQZLT-DOYJUQJDSA-N
MW381.52 g/mol
LogP3.37
Rot. Bonds8

About (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one

(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one (PubChem CID 142213051) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one.

Molecular Properties

Compound Name(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one
PubChem CID142213051
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one
SMILESCCN1C2CC[C@H](COc3ccc4ccccc4c3)N2C(=O)[C@@H]1CCCCN
InChIInChI=1S/C23H31N3O2/c1-2-25-21(9-5-6-14-24)23(27)26-19(11-13-22(25)26)16-28-20-12-10-17-7-3-4-8-18(17)15-20/h3-4,7-8,10,12,15,19,21-22H,2,5-6,9,11,13-14,16,24H2,1H3/t19-,21+,22?/m1/s1
InChIKeyLCOVNDKIRVQZLT-DOYJUQJDSA-N
XLogP3.37
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one?
The IUPAC name of (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one (CID 142213051) is (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one.
What is the SMILES notation for (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one?
The canonical SMILES for (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one is CCN1C2CC[C@H](COc3ccc4ccccc4c3)N2C(=O)[C@@H]1CCCCN.
What is the InChIKey of (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one?
The InChIKey is LCOVNDKIRVQZLT-DOYJUQJDSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-2-25-21(9-5-6-14-24)23(27)26-19(11-13-22(25)26)16-28-20-12-10-17-7-3-4-8-18(17)15-20/h3-4,7-8,10,12,15,19,21-22H,2,5-6,9,11,13-14,16,24H2,1H3/t19-,21+,22?/m1/s1.
What are the key properties of (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one?
(2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one has a molecular weight of 381.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-(4-aminobutyl)-1-ethyl-5-(naphthalen-2-yloxymethyl)-5,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazol-3-one is sourced from PubChem (CID 142213051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).