(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

C14H21NO — CID 143497139

IUPAC(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESC=CC1C2CCCCC2CN2C(=O)CC[C@H]12
InChIInChI=1S/C14H21NO/c1-2-11-12-6-4-3-5-10(12)9-15-13(11)7-8-14(15)16/h2,10-13H,1,3-9H2/t10?,11?,12?,13-/m1/s1
InChIKeyGAVGDRNKDUKDAM-NODFVKRRSA-N
MW219.33 g/mol
LogP2.60
Rot. Bonds1

About (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one

(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (PubChem CID 143497139) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.

Molecular Properties

Compound Name(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
PubChem CID143497139
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
SMILESC=CC1C2CCCCC2CN2C(=O)CC[C@H]12
InChIInChI=1S/C14H21NO/c1-2-11-12-6-4-3-5-10(12)9-15-13(11)7-8-14(15)16/h2,10-13H,1,3-9H2/t10?,11?,12?,13-/m1/s1
InChIKeyGAVGDRNKDUKDAM-NODFVKRRSA-N
XLogP2.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-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

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Frequently Asked Questions

What is the IUPAC name of (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The IUPAC name of (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one (CID 143497139) is (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one.
What is the SMILES notation for (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The canonical SMILES for (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is C=CC1C2CCCCC2CN2C(=O)CC[C@H]12.
What is the InChIKey of (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
The InChIKey is GAVGDRNKDUKDAM-NODFVKRRSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-11-12-6-4-3-5-10(12)9-15-13(11)7-8-14(15)16/h2,10-13H,1,3-9H2/t10?,11?,12?,13-/m1/s1.
What are the key properties of (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one?
(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one has a molecular weight of 219.33 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one is sourced from PubChem (CID 143497139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).