N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

C36H40Cl2N4O3 — CID 58968154

IUPACN-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccn3)C4)c12
InChIInChI=1S/C36H40Cl2N4O3/c1-23(2)45-34-9-5-7-28-29(36(44)40-21-24-10-13-30(37)31(38)19-24)22-41(35(28)34)15-6-16-42-26-11-12-27(42)18-25(17-26)20-33(43)32-8-3-4-14-39-32/h3-5,7-10,13-14,19,22-23,25-27H,6,11-12,15-18,20-21H2,1-2H3,(H,40,44)/t25?,26-,27+
InChIKeyXLMKTWWYOJJOBJ-COZMKHHLSA-N
MW647.65 g/mol
LogP7.97
Rot. Bonds12

About N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide

N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (PubChem CID 58968154) has the molecular formula C36H40Cl2N4O3 and a molecular weight of 647.65 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
PubChem CID58968154
Molecular FormulaC36H40Cl2N4O3
Molecular Weight647.65 g/mol
Exact Mass646.25
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccn3)C4)c12
InChIInChI=1S/C36H40Cl2N4O3/c1-23(2)45-34-9-5-7-28-29(36(44)40-21-24-10-13-30(37)31(38)19-24)22-41(35(28)34)15-6-16-42-26-11-12-27(42)18-25(17-26)20-33(43)32-8-3-4-14-39-32/h3-5,7-10,13-14,19,22-23,25-27H,6,11-12,15-18,20-21H2,1-2H3,(H,40,44)/t25?,26-,27+
InChIKeyXLMKTWWYOJJOBJ-COZMKHHLSA-N
XLogP7.97
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.65
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1-(4-chlorobenzyl)-1H-indole-2-carbonyl)-N-((2,3-dihydrofuro[2,3-c]pyridin-3-yl)methyl)piperidine-4-carboxamide
CID 66571401
(2S,4R)-1-{2-[3-Acetyl-5-(pyridin-2-ylmethoxy)-indol-1-yl]-acetyl}-4-fluoro-pyrrolidine-2-carboxylic acid 3-chloro-2-fluoro-benzylamide
CID 68283881
1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-7-methoxyindole-3-carboxamide
CID 68283980
N-(3,5-dichloro-4-pyridinyl)-2-[1-[(4-fluorophenyl)methyl]-7-phenylmethoxyindol-3-yl]-2-oxoacetamide
CID 12997472
N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967595
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967613
1-[3-[4-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepan-1-yl]propyl]-N-[(3,4-dichlorophenyl)methyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967657
N-[(3,4-dichlorophenyl)methyl]-1-[3-[5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967670
N-[(3,4-dichlorophenyl)methyl]-1-[3-[4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-1-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967729
N-[(3-chlorophenyl)methyl]-1-[3-[3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindole-3-carboxamide
CID 58967737
N-[(3,4-dichlorophenyl)methyl]-7-ethyl-1-[3-[3-[2-(4-fluorophenoxy)ethyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58967741
N-[(3,4-dichlorophenyl)methyl]-1-[3-[5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide
CID 58967749

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide (CID 58968154) is N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3[C@@H]4CC[C@H]3CC(CC(=O)c3ccccn3)C4)c12.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
The InChIKey is XLMKTWWYOJJOBJ-COZMKHHLSA-N. The full InChI is InChI=1S/C36H40Cl2N4O3/c1-23(2)45-34-9-5-7-28-29(36(44)40-21-24-10-13-30(37)31(38)19-24)22-41(35(28)34)15-6-16-42-26-11-12-27(42)18-25(17-26)20-33(43)32-8-3-4-14-39-32/h3-5,7-10,13-14,19,22-23,25-27H,6,11-12,15-18,20-21H2,1-2H3,(H,40,44)/t25?,26-,27+.
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide?
N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide has a molecular weight of 647.65 g/mol, XLogP of 7.97, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-1-[3-[(1R,5S)-3-(2-oxo-2-pyridin-2-ylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58968154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).