(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide

C27H39NO2 — CID 175631093

IUPAC(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
SMILESCCOC[C@]12CC3CC(C(=O)NC4CCC(C)CC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H39NO2/c1-3-30-19-25-13-21-14-26(16-25,22-7-5-4-6-8-22)18-27(15-21,17-25)24(29)28-23-11-9-20(2)10-12-23/h4-8,20-21,23H,3,9-19H2,1-2H3,(H,28,29)/t20?,21?,23?,25-,26+,27?/m0/s1
InChIKeyWSULOABPCUTPHF-JVBKUXOSSA-N
MW409.61 g/mol
LogP5.63
Rot. Bonds6

About (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide

(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide (PubChem CID 175631093) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
PubChem CID175631093
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
SMILESCCOC[C@]12CC3CC(C(=O)NC4CCC(C)CC4)(C1)C[C@@](c1ccccc1)(C3)C2
InChIInChI=1S/C27H39NO2/c1-3-30-19-25-13-21-14-26(16-25,22-7-5-4-6-8-22)18-27(15-21,17-25)24(29)28-23-11-9-20(2)10-12-23/h4-8,20-21,23H,3,9-19H2,1-2H3,(H,28,29)/t20?,21?,23?,25-,26+,27?/m0/s1
InChIKeyWSULOABPCUTPHF-JVBKUXOSSA-N
XLogP5.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,5R)-3-(ethoxymethyl)-5-phenyl-1-adamantyl]-2-piperidin-4-ylethanone
CID 157309682
(3S,5R)-N-(4-aminocyclohexyl)-3-(2-fluoroethyl)-5-phenyladamantane-1-carboxamide
CID 137436155
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(3S,5R)-3-(ethoxymethyl)-N-methyl-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 142519906
(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 171762331
(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
N-(4-aminocyclohexyl)-3-methyl-5-phenyladamantane-1-carboxamide
CID 152871733
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
methyl 3-(hydroxymethyl)-5-phenyladamantane-1-carboxylate
CID 137424690
(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
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

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide?
The IUPAC name of (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide (CID 175631093) is (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide.
What is the SMILES notation for (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide?
The canonical SMILES for (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide is CCOC[C@]12CC3CC(C(=O)NC4CCC(C)CC4)(C1)C[C@@](c1ccccc1)(C3)C2.
What is the InChIKey of (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide?
The InChIKey is WSULOABPCUTPHF-JVBKUXOSSA-N. The full InChI is InChI=1S/C27H39NO2/c1-3-30-19-25-13-21-14-26(16-25,22-7-5-4-6-8-22)18-27(15-21,17-25)24(29)28-23-11-9-20(2)10-12-23/h4-8,20-21,23H,3,9-19H2,1-2H3,(H,28,29)/t20?,21?,23?,25-,26+,27?/m0/s1.
What are the key properties of (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide?
(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide has a molecular weight of 409.61 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide is sourced from PubChem (CID 175631093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).