(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline

C16H21NO2 — CID 638514

IUPAC(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
SMILESC=C[C@]12CCCN1CCc1cc(OC)c(OC)cc12
InChIInChI=1S/C16H21NO2/c1-4-16-7-5-8-17(16)9-6-12-10-14(18-2)15(19-3)11-13(12)16/h4,10-11H,1,5-9H2,2-3H3/t16-/m1/s1
InChIKeyWOUPYSOCLWOQBG-MRXNPFEDSA-N
MW259.35 g/mol
LogP2.74
Rot. Bonds3

About (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline

(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline (PubChem CID 638514) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
PubChem CID638514
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline
SMILESC=C[C@]12CCCN1CCc1cc(OC)c(OC)cc12
InChIInChI=1S/C16H21NO2/c1-4-16-7-5-8-17(16)9-6-12-10-14(18-2)15(19-3)11-13(12)16/h4,10-11H,1,5-9H2,2-3H3/t16-/m1/s1
InChIKeyWOUPYSOCLWOQBG-MRXNPFEDSA-N
XLogP2.74
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline?
The IUPAC name of (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline (CID 638514) is (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline?
The canonical SMILES for (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline is C=C[C@]12CCCN1CCc1cc(OC)c(OC)cc12.
What is the InChIKey of (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline?
The InChIKey is WOUPYSOCLWOQBG-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-16-7-5-8-17(16)9-6-12-10-14(18-2)15(19-3)11-13(12)16/h4,10-11H,1,5-9H2,2-3H3/t16-/m1/s1.
What are the key properties of (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline?
(10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline has a molecular weight of 259.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10bS)-10b-ethenyl-8,9-dimethoxy-2,3,5,6-tetrahydro-1H-pyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 638514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).