methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate

C24H36N2O2 — CID 121296190

IUPACmethyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate
SMILESCOC(=O)C1C(C(C)(C)C)CC2CC(c3ccccc3)=C(NC(C)(C)C)CN21
InChIInChI=1S/C24H36N2O2/c1-23(2,3)19-14-17-13-18(16-11-9-8-10-12-16)20(25-24(4,5)6)15-26(17)21(19)22(27)28-7/h8-12,17,19,21,25H,13-15H2,1-7H3
InChIKeyBNKCQRVERANCER-UHFFFAOYSA-N
MW384.56 g/mol
LogP4.47
Rot. Bonds3

About methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate

methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate (PubChem CID 121296190) has the molecular formula C24H36N2O2 and a molecular weight of 384.56 g/mol. Its IUPAC name is methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate
PubChem CID121296190
Molecular FormulaC24H36N2O2
Molecular Weight384.56 g/mol
Exact Mass384.28
IUPAC Namemethyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate
SMILESCOC(=O)C1C(C(C)(C)C)CC2CC(c3ccccc3)=C(NC(C)(C)C)CN21
InChIInChI=1S/C24H36N2O2/c1-23(2,3)19-14-17-13-18(16-11-9-8-10-12-16)20(25-24(4,5)6)15-26(17)21(19)22(27)28-7/h8-12,17,19,21,25H,13-15H2,1-7H3
InChIKeyBNKCQRVERANCER-UHFFFAOYSA-N
XLogP4.47
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate (CID 121296190) is methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate is COC(=O)C1C(C(C)(C)C)CC2CC(c3ccccc3)=C(NC(C)(C)C)CN21.
What is the InChIKey of methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is BNKCQRVERANCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O2/c1-23(2,3)19-14-17-13-18(16-11-9-8-10-12-16)20(25-24(4,5)6)15-26(17)21(19)22(27)28-7/h8-12,17,19,21,25H,13-15H2,1-7H3.
What are the key properties of methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate?
methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 384.56 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-tert-butyl-6-(tert-butylamino)-7-phenyl-1,2,3,5,8,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 121296190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).