(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

C16H21N — CID 67942351

IUPAC(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESC=CCN1CC[C@H]2c3ccccc3CC[C@@H]2C1
InChIInChI=1S/C16H21N/c1-2-10-17-11-9-16-14(12-17)8-7-13-5-3-4-6-15(13)16/h2-6,14,16H,1,7-12H2/t14-,16-/m1/s1
InChIKeyLQVKLIWEHOSMFM-GDBMZVCRSA-N
MW227.35 g/mol
LogP3.22
Rot. Bonds2

About (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline

(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (PubChem CID 67942351) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.

Molecular Properties

Compound Name(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
PubChem CID67942351
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline
SMILESC=CCN1CC[C@H]2c3ccccc3CC[C@@H]2C1
InChIInChI=1S/C16H21N/c1-2-10-17-11-9-16-14(12-17)8-7-13-5-3-4-6-15(13)16/h2-6,14,16H,1,7-12H2/t14-,16-/m1/s1
InChIKeyLQVKLIWEHOSMFM-GDBMZVCRSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The IUPAC name of (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline (CID 67942351) is (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline.
What is the SMILES notation for (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The canonical SMILES for (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is C=CCN1CC[C@H]2c3ccccc3CC[C@@H]2C1.
What is the InChIKey of (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
The InChIKey is LQVKLIWEHOSMFM-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H21N/c1-2-10-17-11-9-16-14(12-17)8-7-13-5-3-4-6-15(13)16/h2-6,14,16H,1,7-12H2/t14-,16-/m1/s1.
What are the key properties of (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline?
(4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline has a molecular weight of 227.35 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-3-prop-2-enyl-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline is sourced from PubChem (CID 67942351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).