(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide

C53H74N4O3 — CID 175634227

IUPAC(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
SMILESCCC[C@@]12CC3(C(=O)N[C@@H]4CN5CCC4CC5)CC(c4ccc([C@]56CC7CC(C(=O)NC8CCNCC8C)(C[C@](COCC)(C7)C5)C6)cc4)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C53H74N4O3/c1-4-18-47-27-51(40-9-7-6-8-10-40)33-52(28-47,35-53(29-47,34-51)46(59)56-44-26-57-20-16-39(44)17-21-57)42-13-11-41(12-14-42)49-23-38-22-48(30-49,36-60-5-2)31-50(24-38,32-49)45(58)55-43-15-19-54-25-37(43)3/h6-14,37-39,43-44,54H,4-5,15-36H2,1-3H3,(H,55,58)(H,56,59)/t37?,38?,43?,44-,47+,48+,49-,50?,51+,52?,53?/m1/s1
InChIKeyFZINMCFTTFPILC-IWAVFBKPSA-N
MW815.20 g/mol
LogP8.59
Rot. Bonds12

About (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide

(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide (PubChem CID 175634227) has the molecular formula C53H74N4O3 and a molecular weight of 815.20 g/mol. Its IUPAC name is (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
PubChem CID175634227
Molecular FormulaC53H74N4O3
Molecular Weight815.20 g/mol
Exact Mass814.58
IUPAC Name(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide
SMILESCCC[C@@]12CC3(C(=O)N[C@@H]4CN5CCC4CC5)CC(c4ccc([C@]56CC7CC(C(=O)NC8CCNCC8C)(C[C@](COCC)(C7)C5)C6)cc4)(C1)C[C@](c1ccccc1)(C3)C2
InChIInChI=1S/C53H74N4O3/c1-4-18-47-27-51(40-9-7-6-8-10-40)33-52(28-47,35-53(29-47,34-51)46(59)56-44-26-57-20-16-39(44)17-21-57)42-13-11-41(12-14-42)49-23-38-22-48(30-49,36-60-5-2)31-50(24-38,32-49)45(58)55-43-15-19-54-25-37(43)3/h6-14,37-39,43-44,54H,4-5,15-36H2,1-3H3,(H,55,58)(H,56,59)/t37?,38?,43?,44-,47+,48+,49-,50?,51+,52?,53?/m1/s1
InChIKeyFZINMCFTTFPILC-IWAVFBKPSA-N
XLogP8.59
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.20
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide with MolForge

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Related Compounds

(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide
CID 167295259
(3S,5S)-3-(fluoromethyl)-N-(3-methylpiperidin-4-yl)-5-phenyladamantane-1-carboxamide
CID 137435953
(3R,5R)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-(fluoromethyl)-5-phenyladamantane-1-carboxamide
CID 137436092
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(ethoxymethyl)-5-methyladamantane-1-carboxamide
CID 137436079
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]ethanone;2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-ethyl-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3S,5S)-3-(fluoromethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 158704968
(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
CID 175631093
1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
(3S,7S)-3-(2-fluoroethyl)-5-[4-[(1R,3S)-3-(2-fluoroethyl)-5-[[(3R,4R)-3-fluoropiperidin-4-yl]carbamoyl]-1-adamantyl]phenyl]-7-[4-[(3R,7S)-3-(fluoromethyl)-5-[[(2R,4S)-2-methylpiperidin-4-yl]carbamoyl]-7-phenyl-1-adamantyl]phenyl]-N-[(3S,4S)-3-fluoropiperidin-4-yl]adamantane-1-carboxamide
CID 175634098
(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 142519906
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279
(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
CID 166908847
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-[[4-[3-(4-ethylpiperazine-1-carbonyl)-1-adamantyl]phenyl]methyl]-5-(4-methylphenyl)adamantane-1-carboxamide
CID 175631763

Frequently Asked Questions

What is the IUPAC name of (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide?
The IUPAC name of (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide (CID 175634227) is (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide.
What is the SMILES notation for (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide?
The canonical SMILES for (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide is CCC[C@@]12CC3(C(=O)N[C@@H]4CN5CCC4CC5)CC(c4ccc([C@]56CC7CC(C(=O)NC8CCNCC8C)(C[C@](COCC)(C7)C5)C6)cc4)(C1)C[C@](c1ccccc1)(C3)C2.
What is the InChIKey of (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide?
The InChIKey is FZINMCFTTFPILC-IWAVFBKPSA-N. The full InChI is InChI=1S/C53H74N4O3/c1-4-18-47-27-51(40-9-7-6-8-10-40)33-52(28-47,35-53(29-47,34-51)46(59)56-44-26-57-20-16-39(44)17-21-57)42-13-11-41(12-14-42)49-23-38-22-48(30-49,36-60-5-2)31-50(24-38,32-49)45(58)55-43-15-19-54-25-37(43)3/h6-14,37-39,43-44,54H,4-5,15-36H2,1-3H3,(H,55,58)(H,56,59)/t37?,38?,43?,44-,47+,48+,49-,50?,51+,52?,53?/m1/s1.
What are the key properties of (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide?
(5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide has a molecular weight of 815.20 g/mol, XLogP of 8.59, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S)-N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-3-[4-[(1R,3S)-3-(ethoxymethyl)-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-phenyl-7-propyladamantane-1-carboxamide is sourced from PubChem (CID 175634227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).