(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide

C26H36N2O — CID 137436215

IUPAC(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
SMILESCC[C@]12CC3CC4(C(=O)N[C@H]5CCN[C@H](C)C5)CC1(C3)[C@](c1ccccc1)(C4)C2
InChIInChI=1S/C26H36N2O/c1-3-24-13-19-12-23(22(29)28-21-9-10-27-18(2)11-21)15-25(17-24,26(24,14-19)16-23)20-7-5-4-6-8-20/h4-8,18-19,21,27H,3,9-17H2,1-2H3,(H,28,29)/t18-,19?,21+,23?,24-,25-,26?/m1/s1
InChIKeyTWDGLXHRKMLJRM-SFSMFZCSSA-N
MW392.59 g/mol
LogP4.56
Rot. Bonds4

About (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide

(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide (PubChem CID 137436215) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
PubChem CID137436215
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
SMILESCC[C@]12CC3CC4(C(=O)N[C@H]5CCN[C@H](C)C5)CC1(C3)[C@](c1ccccc1)(C4)C2
InChIInChI=1S/C26H36N2O/c1-3-24-13-19-12-23(22(29)28-21-9-10-27-18(2)11-21)15-25(17-24,26(24,14-19)16-23)20-7-5-4-6-8-20/h4-8,18-19,21,27H,3,9-17H2,1-2H3,(H,28,29)/t18-,19?,21+,23?,24-,25-,26?/m1/s1
InChIKeyTWDGLXHRKMLJRM-SFSMFZCSSA-N
XLogP4.56
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-N-(2-methylpiperidin-4-yl)adamantane-1-carboxamide;hydrochloride
CID 120601324
(1R,7R)-7-(2-fluoroethyl)-N-[(2R,4S)-2-methylpiperidin-4-yl]-1-phenyltricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 137436221
(3S,5S)-5-(ethoxymethyl)-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[3.3.1.03,9.07,9]nonane-1-carboxamide
CID 137436293
(3S,5S)-3-(fluoromethyl)-5-phenyl-N-piperidin-4-yladamantane-1-carboxamide
CID 137435864
(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
1-ethylsulfonyl-N-(2-methylpiperidin-4-yl)-4-phenylpiperidine-4-carboxamide
CID 120600237
(5R)-N-(3,3-dimethylpiperidin-4-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 137436159
(3S,5R)-3-(ethoxymethyl)-N-(4-methylcyclohexyl)-5-phenyladamantane-1-carboxamide
CID 175631093
(5R)-N-[(8R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl]-5-methyl-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide
CID 162525423
(3R,5R)-N-(6-aminospiro[3.3]heptan-2-yl)-3-ethyl-5-phenyladamantane-1-carboxamide
CID 171762331
N-(2-methylpiperidin-4-yl)-2-phenylacetamide;hydrochloride
CID 120599481
(3S)-5-(fluoromethyl)-3-phenyl-N-piperidin-4-yltricyclo[3.3.1.03,7]nonane-1-carboxamide
CID 166908966

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The IUPAC name of (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide (CID 137436215) is (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide.
What is the SMILES notation for (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The canonical SMILES for (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide is CC[C@]12CC3CC4(C(=O)N[C@H]5CCN[C@H](C)C5)CC1(C3)[C@](c1ccccc1)(C4)C2.
What is the InChIKey of (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
The InChIKey is TWDGLXHRKMLJRM-SFSMFZCSSA-N. The full InChI is InChI=1S/C26H36N2O/c1-3-24-13-19-12-23(22(29)28-21-9-10-27-18(2)11-21)15-25(17-24,26(24,14-19)16-23)20-7-5-4-6-8-20/h4-8,18-19,21,27H,3,9-17H2,1-2H3,(H,28,29)/t18-,19?,21+,23?,24-,25-,26?/m1/s1.
What are the key properties of (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide?
(3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide has a molecular weight of 392.59 g/mol, XLogP of 4.56, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-ethyl-N-[(2R,4S)-2-methylpiperidin-4-yl]-3-phenyltetracyclo[5.3.1.03,9.05,9]undecane-1-carboxamide is sourced from PubChem (CID 137436215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).