(3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine

C17H23N — CID 101201903

IUPAC(3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESC=C1C[C@H](C)N2[C@H](CC[C@@H]2C)[C@H]1c1ccccc1
InChIInChI=1S/C17H23N/c1-12-11-14(3)18-13(2)9-10-16(18)17(12)15-7-5-4-6-8-15/h4-8,13-14,16-17H,1,9-11H2,2-3H3/t13-,14-,16+,17+/m0/s1
InChIKeyNTFKXQGTFLPCGI-XJNFMUPTSA-N
MW241.38 g/mol
LogP3.97
Rot. Bonds1

About (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine

(3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine (PubChem CID 101201903) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine.

Molecular Properties

Compound Name(3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine
PubChem CID101201903
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name(3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine
SMILESC=C1C[C@H](C)N2[C@H](CC[C@@H]2C)[C@H]1c1ccccc1
InChIInChI=1S/C17H23N/c1-12-11-14(3)18-13(2)9-10-16(18)17(12)15-7-5-4-6-8-15/h4-8,13-14,16-17H,1,9-11H2,2-3H3/t13-,14-,16+,17+/m0/s1
InChIKeyNTFKXQGTFLPCGI-XJNFMUPTSA-N
XLogP3.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 53.97
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 (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The IUPAC name of (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine (CID 101201903) is (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine.
What is the SMILES notation for (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The canonical SMILES for (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine is C=C1C[C@H](C)N2[C@H](CC[C@@H]2C)[C@H]1c1ccccc1.
What is the InChIKey of (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
The InChIKey is NTFKXQGTFLPCGI-XJNFMUPTSA-N. The full InChI is InChI=1S/C17H23N/c1-12-11-14(3)18-13(2)9-10-16(18)17(12)15-7-5-4-6-8-15/h4-8,13-14,16-17H,1,9-11H2,2-3H3/t13-,14-,16+,17+/m0/s1.
What are the key properties of (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine?
(3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine has a molecular weight of 241.38 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R,8aR)-3,5-dimethyl-7-methylidene-8-phenyl-2,3,5,6,8,8a-hexahydro-1H-indolizine is sourced from PubChem (CID 101201903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).