1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

C37H45FN4O3 — CID 58968282

IUPAC1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C37H45FN4O3/c1-26(2)45-35-10-5-9-33-34(37(43)39-22-28-8-4-7-27(3)21-28)25-42(36(33)35)18-6-17-40-23-31-14-13-30(40)24-41(31)19-20-44-32-15-11-29(38)12-16-32/h4-5,7-12,15-16,21,25-26,30-31H,6,13-14,17-20,22-24H2,1-3H3,(H,39,43)/t30-,31-/m1/s1
InChIKeyBVPNZYHMBOCOLJ-FIRIVFDPSA-N
MW612.79 g/mol
LogP6.42
Rot. Bonds13

About 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide

1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968282) has the molecular formula C37H45FN4O3 and a molecular weight of 612.79 g/mol. Its IUPAC name is 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968282
Molecular FormulaC37H45FN4O3
Molecular Weight612.79 g/mol
Exact Mass612.35
IUPAC Name1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCc1cccc(CNC(=O)c2cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c3c(OC(C)C)cccc23)c1
InChIInChI=1S/C37H45FN4O3/c1-26(2)45-35-10-5-9-33-34(37(43)39-22-28-8-4-7-27(3)21-28)25-42(36(33)35)18-6-17-40-23-31-14-13-30(40)24-41(31)19-20-44-32-15-11-29(38)12-16-32/h4-5,7-12,15-16,21,25-26,30-31H,6,13-14,17-20,22-24H2,1-3H3,(H,39,43)/t30-,31-/m1/s1
InChIKeyBVPNZYHMBOCOLJ-FIRIVFDPSA-N
XLogP6.42
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.79
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968282) is 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is Cc1cccc(CNC(=O)c2cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c3c(OC(C)C)cccc23)c1.
What is the InChIKey of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is BVPNZYHMBOCOLJ-FIRIVFDPSA-N. The full InChI is InChI=1S/C37H45FN4O3/c1-26(2)45-35-10-5-9-33-34(37(43)39-22-28-8-4-7-27(3)21-28)25-42(36(33)35)18-6-17-40-23-31-14-13-30(40)24-41(31)19-20-44-32-15-11-29(38)12-16-32/h4-5,7-12,15-16,21,25-26,30-31H,6,13-14,17-20,22-24H2,1-3H3,(H,39,43)/t30-,31-/m1/s1.
What are the key properties of 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide?
1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 612.79 g/mol, XLogP of 6.42, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-N-[(3-methylphenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).