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

C36H41Cl2FN4O3 — CID 58967613

IUPACN-[(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
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
InChIInChI=1S/C36H41Cl2FN4O3/c1-24(2)46-34-6-3-5-30-31(36(44)40-20-25-7-14-32(37)33(38)19-25)23-43(35(30)34)16-4-15-41-21-28-11-10-27(41)22-42(28)17-18-45-29-12-8-26(39)9-13-29/h3,5-9,12-14,19,23-24,27-28H,4,10-11,15-18,20-22H2,1-2H3,(H,40,44)/t27-,28-/m1/s1
InChIKeyDGRLSTCZNFMMSQ-VSGBNLITSA-N
MW667.65 g/mol
LogP7.42
Rot. Bonds13

About 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

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 (PubChem CID 58967613) has the molecular formula C36H41Cl2FN4O3 and a molecular weight of 667.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58967613
Molecular FormulaC36H41Cl2FN4O3
Molecular Weight667.65 g/mol
Exact Mass666.25
IUPAC NameN-[(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
SMILESCC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12
InChIInChI=1S/C36H41Cl2FN4O3/c1-24(2)46-34-6-3-5-30-31(36(44)40-20-25-7-14-32(37)33(38)19-25)23-43(35(30)34)16-4-15-41-21-28-11-10-27(41)22-42(28)17-18-45-29-12-8-26(39)9-13-29/h3,5-9,12-14,19,23-24,27-28H,4,10-11,15-18,20-22H2,1-2H3,(H,40,44)/t27-,28-/m1/s1
InChIKeyDGRLSTCZNFMMSQ-VSGBNLITSA-N
XLogP7.42
TPSA58.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 11201613
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 11153651
(r)-3-Cyclohexyl-2,3-dihydro-6-[(s)-octahydro-2h-pyrido[1,2-a]pyrazin-2-ylcarbonyl]-pyrrolo[1,2,3-de]-1,4-benzoxazine hydrochloride salt
CID 11201612
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3R,5S)-4-ethyl-3,5-dimethylpiperazin-1-yl]methanone
CID 49862616
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3R,5S)-3,5-dimethylpiperazin-1-yl]methanone
CID 49862617
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 49862667
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(2R,6S)-2,6-dimethylpiperazin-1-yl]methanone
CID 49862753
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3R,5S)-4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 49862755
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CID 44316767
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CID 49862668
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CID 52941334
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Oc1cccc2c(C(=O)NCc3ccc(Cl)c(Cl)c3)cn(CCCN3C[C@H]4CC[C@@H]3CN4CCOc3ccc(F)cc3)c12.
What is the InChIKey of 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?
The InChIKey is DGRLSTCZNFMMSQ-VSGBNLITSA-N. The full InChI is InChI=1S/C36H41Cl2FN4O3/c1-24(2)46-34-6-3-5-30-31(36(44)40-20-25-7-14-32(37)33(38)19-25)23-43(35(30)34)16-4-15-41-21-28-11-10-27(41)22-42(28)17-18-45-29-12-8-26(39)9-13-29/h3,5-9,12-14,19,23-24,27-28H,4,10-11,15-18,20-22H2,1-2H3,(H,40,44)/t27-,28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 667.65 g/mol, XLogP of 7.42, 13 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,4R)-5-[2-(4-fluorophenoxy)ethyl]-2,5-diazabicyclo[2.2.2]octan-2-yl]propyl]-7-propan-2-yloxyindole-3-carboxamide is sourced from PubChem (CID 58967613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).