(3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C21H23NO — CID 132541244

IUPAC(3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCOc1ccc2cc(C#C[C@H]3CC[C@H]4CCCCN43)ccc2c1
InChIInChI=1S/C21H23NO/c1-23-21-12-8-17-14-16(5-7-18(17)15-21)6-9-20-11-10-19-4-2-3-13-22(19)20/h5,7-8,12,14-15,19-20H,2-4,10-11,13H2,1H3/t19-,20+/m1/s1
InChIKeyWICMNFUDZUQNEF-UXHICEINSA-N
MW305.42 g/mol
LogP4.22
Rot. Bonds1

About (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

(3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 132541244) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID132541244
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name(3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCOc1ccc2cc(C#C[C@H]3CC[C@H]4CCCCN43)ccc2c1
InChIInChI=1S/C21H23NO/c1-23-21-12-8-17-14-16(5-7-18(17)15-21)6-9-20-11-10-19-4-2-3-13-22(19)20/h5,7-8,12,14-15,19-20H,2-4,10-11,13H2,1H3/t19-,20+/m1/s1
InChIKeyWICMNFUDZUQNEF-UXHICEINSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 132541244) is (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is COc1ccc2cc(C#C[C@H]3CC[C@H]4CCCCN43)ccc2c1.
What is the InChIKey of (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is WICMNFUDZUQNEF-UXHICEINSA-N. The full InChI is InChI=1S/C21H23NO/c1-23-21-12-8-17-14-16(5-7-18(17)15-21)6-9-20-11-10-19-4-2-3-13-22(19)20/h5,7-8,12,14-15,19-20H,2-4,10-11,13H2,1H3/t19-,20+/m1/s1.
What are the key properties of (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
(3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 305.42 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8aR)-3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 132541244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).