N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide

C23H34N2O3 — CID 110142465

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
SMILESCC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1
InChIInChI=1S/C23H34N2O3/c1-14(2)22(27)25-23(5)13-21(28-20-12-15(3)6-11-19(20)23)17-7-9-18(10-8-17)24-16(4)26/h7-10,14-15,19-21H,6,11-13H2,1-5H3,(H,24,26)(H,25,27)/t15-,19-,20-,21-,23-/m1/s1
InChIKeyQZOJFDLMRVDTTO-LBZJANNGSA-N
MW386.54 g/mol
LogP4.44
Rot. Bonds4

About N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide

N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (PubChem CID 110142465) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
PubChem CID110142465
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
SMILESCC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1
InChIInChI=1S/C23H34N2O3/c1-14(2)22(27)25-23(5)13-21(28-20-12-15(3)6-11-19(20)23)17-7-9-18(10-8-17)24-16(4)26/h7-10,14-15,19-21H,6,11-13H2,1-5H3,(H,24,26)(H,25,27)/t15-,19-,20-,21-,23-/m1/s1
InChIKeyQZOJFDLMRVDTTO-LBZJANNGSA-N
XLogP4.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide with MolForge

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Related Compounds

N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-pyrazol-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110153021
N-[(2R,4S,4aS,7R,8aR)-2-[3-(difluoromethoxy)-4-methoxyphenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110153090
N-[(2R,4R,4aS,7R,8aR)-2-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110153008
N-[(2R,4S,4aS,7R,8aR)-2-(2-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110142510
N-[(2R,4R,6S)-2-(4-acetamidophenyl)-6-(4-chlorophenyl)-4-methyloxan-4-yl]-2-methylpropanamide
CID 110155103
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-propan-2-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-imidazol-1-ylacetamide
CID 171109056
2-[(2R,4S,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
CID 110142559
N-[(2S,4S,4aR,7S,8aS)-2-(3-bromophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]cyclopentanecarboxamide
CID 110135283
3-[(2R,4R,4aS,7R,8aR)-4-(3-methoxypropanoylamino)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]benzoic acid
CID 110158655
N-[4-[4-(4-methylcyclohexyl)phenyl]phenyl]acetamide
CID 90397286
(2R,4aR,7R,8aR)-2-(4-hydroxy-3-methoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-ol
CID 162658423
N-[4-[[(3-methylcyclopentyl)amino]methyl]phenyl]acetamide
CID 115651788

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide (CID 110142465) is N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is CC(=O)Nc1ccc([C@H]2C[C@@](C)(NC(=O)C(C)C)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The InChIKey is QZOJFDLMRVDTTO-LBZJANNGSA-N. The full InChI is InChI=1S/C23H34N2O3/c1-14(2)22(27)25-23(5)13-21(28-20-12-15(3)6-11-19(20)23)17-7-9-18(10-8-17)24-16(4)26/h7-10,14-15,19-21H,6,11-13H2,1-5H3,(H,24,26)(H,25,27)/t15-,19-,20-,21-,23-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide has a molecular weight of 386.54 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(4-acetamidophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110142465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).