(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide

C27H36N2O — CID 162525423

IUPAC(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
SMILESC[C@@]12CC3CC4(C(=O)N[C@@H]5CCCN6CCC[C@H]56)CC(c5ccccc5)(C1)C2(C3)C4
InChIInChI=1S/C27H36N2O/c1-24-13-19-14-25(23(30)28-21-9-5-11-29-12-6-10-22(21)29)17-26(16-24,27(24,15-19)18-25)20-7-3-2-4-8-20/h2-4,7-8,19,21-22H,5-6,9-18H2,1H3,(H,28,30)/t19?,21-,22-,24-,25?,26?,27?/m1/s1
InChIKeyWQCODPZIOMICIK-CZZMUKQUSA-N
MW404.60 g/mol
LogP4.66
Rot. Bonds3

About (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide

(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide (PubChem CID 162525423) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
PubChem CID162525423
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
SMILESC[C@@]12CC3CC4(C(=O)N[C@@H]5CCCN6CCC[C@H]56)CC(c5ccccc5)(C1)C2(C3)C4
InChIInChI=1S/C27H36N2O/c1-24-13-19-14-25(23(30)28-21-9-5-11-29-12-6-10-22(21)29)17-26(16-24,27(24,15-19)18-25)20-7-3-2-4-8-20/h2-4,7-8,19,21-22H,5-6,9-18H2,1H3,(H,28,30)/t19?,21-,22-,24-,25?,26?,27?/m1/s1
InChIKeyWQCODPZIOMICIK-CZZMUKQUSA-N
XLogP4.66
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The IUPAC name of (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide (CID 162525423) is (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide.
What is the SMILES notation for (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The canonical SMILES for (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide is C[C@@]12CC3CC4(C(=O)N[C@@H]5CCCN6CCC[C@H]56)CC(c5ccccc5)(C1)C2(C3)C4.
What is the InChIKey of (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The InChIKey is WQCODPZIOMICIK-CZZMUKQUSA-N. The full InChI is InChI=1S/C27H36N2O/c1-24-13-19-14-25(23(30)28-21-9-5-11-29-12-6-10-22(21)29)17-26(16-24,27(24,15-19)18-25)20-7-3-2-4-8-20/h2-4,7-8,19,21-22H,5-6,9-18H2,1H3,(H,28,30)/t19?,21-,22-,24-,25?,26?,27?/m1/s1.
What are the key properties of (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide has a molecular weight of 404.60 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide is sourced from PubChem (CID 162525423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).