(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

C50H68N4O2 — CID 167295259

IUPAC(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
SMILESCC[C@]12CC3CC(C(=O)NC4CCNCC4C)(C1)C[C@@](c1ccc(C45CC6(C(=O)N[C@@H]7CN8CCC7CC8)C[C@](C)(C4)C[C@@](c4ccccc4)(C6)C5)cc1)(C3)C2
InChIInChI=1S/C50H68N4O2/c1-4-45-20-35-21-46(28-45,30-47(22-35,29-45)42(55)52-40-14-17-51-23-34(40)2)38-10-12-39(13-11-38)49-26-44(3)25-48(31-49,37-8-6-5-7-9-37)32-50(27-44,33-49)43(56)53-41-24-54-18-15-36(41)16-19-54/h5-13,34-36,40-41,51H,4,14-33H2,1-3H3,(H,52,55)(H,53,56)/t34?,35?,40?,41-,44+,45-,46-,47?,48+,49?,50?/m1/s1
InChIKeyYDCSIZDITWGJQY-WGIDXEPVSA-N
MW757.12 g/mol
LogP8.18
Rot. Bonds8

About (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

(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 (PubChem CID 167295259) has the molecular formula C50H68N4O2 and a molecular weight of 757.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167295259
Molecular FormulaC50H68N4O2
Molecular Weight757.12 g/mol
Exact Mass756.53
IUPAC Name(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
SMILESCC[C@]12CC3CC(C(=O)NC4CCNCC4C)(C1)C[C@@](c1ccc(C45CC6(C(=O)N[C@@H]7CN8CCC7CC8)C[C@](C)(C4)C[C@@](c4ccccc4)(C6)C5)cc1)(C3)C2
InChIInChI=1S/C50H68N4O2/c1-4-45-20-35-21-46(28-45,30-47(22-35,29-45)42(55)52-40-14-17-51-23-34(40)2)38-10-12-39(13-11-38)49-26-44(3)25-48(31-49,37-8-6-5-7-9-37)32-50(27-44,33-49)43(56)53-41-24-54-18-15-36(41)16-19-54/h5-13,34-36,40-41,51H,4,14-33H2,1-3H3,(H,52,55)(H,53,56)/t34?,35?,40?,41-,44+,45-,46-,47?,48+,49?,50?/m1/s1
InChIKeyYDCSIZDITWGJQY-WGIDXEPVSA-N
XLogP8.18
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.12
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
(3S,5S)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-methyl-5-phenyladamantane-1-carbothioamide
CID 166908847
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3S,5S)-3-ethyl-5-phenyl-1-adamantyl]ethanone
CID 157269484
(3R,5R)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-(2-fluoroethyl)-5-methyladamantane-1-carboxamide
CID 137436279
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-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]ethanone;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;2-[(3S,4S)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;2-[(3R,4R)-3-fluoropiperidin-4-yl]-1-[(3S,5S)-3-methyl-5-phenyl-1-adamantyl]ethanone;1-[(3R,5R)-3-phenyl-5-propyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 159804017
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-[(3R,5R)-3-methyl-5-phenyl-1-adamantyl]ethanone
CID 158432372
(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
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
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@]12CC3CC(C(=O)NC4CCNCC4C)(C1)C[C@@](c1ccc(C45CC6(C(=O)N[C@@H]7CN8CCC7CC8)C[C@](C)(C4)C[C@@](c4ccccc4)(C6)C5)cc1)(C3)C2.
What is the InChIKey of (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?
The InChIKey is YDCSIZDITWGJQY-WGIDXEPVSA-N. The full InChI is InChI=1S/C50H68N4O2/c1-4-45-20-35-21-46(28-45,30-47(22-35,29-45)42(55)52-40-14-17-51-23-34(40)2)38-10-12-39(13-11-38)49-26-44(3)25-48(31-49,37-8-6-5-7-9-37)32-50(27-44,33-49)43(56)53-41-24-54-18-15-36(41)16-19-54/h5-13,34-36,40-41,51H,4,14-33H2,1-3H3,(H,52,55)(H,53,56)/t34?,35?,40?,41-,44+,45-,46-,47?,48+,49?,50?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 757.12 g/mol, XLogP of 8.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 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,3R)-3-ethyl-5-[(3-methylpiperidin-4-yl)carbamoyl]-1-adamantyl]phenyl]-5-methyl-7-phenyladamantane-1-carboxamide is sourced from PubChem (CID 167295259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).