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

C27H35NO4 — CID 155987267

IUPACN-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
SMILESCOc1ccc([C@H]2C[C@@](C)(NC(=O)Cc3ccccc3)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OC
InChIInChI=1S/C27H35NO4/c1-18-10-12-21-23(14-18)32-25(20-11-13-22(30-3)24(16-20)31-4)17-27(21,2)28-26(29)15-19-8-6-5-7-9-19/h5-9,11,13,16,18,21,23,25H,10,12,14-15,17H2,1-4H3,(H,28,29)/t18-,21-,23-,25-,27-/m1/s1
InChIKeyZZMUOFKYFWUCEK-WPVUXZDTSA-N
MW437.58 g/mol
LogP5.09
Rot. Bonds6

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

N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide (PubChem CID 155987267) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
PubChem CID155987267
Molecular FormulaC27H35NO4
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide
SMILESCOc1ccc([C@H]2C[C@@](C)(NC(=O)Cc3ccccc3)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OC
InChIInChI=1S/C27H35NO4/c1-18-10-12-21-23(14-18)32-25(20-11-13-22(30-3)24(16-20)31-4)17-27(21,2)28-26(29)15-19-8-6-5-7-9-19/h5-9,11,13,16,18,21,23,25H,10,12,14-15,17H2,1-4H3,(H,28,29)/t18-,21-,23-,25-,27-/m1/s1
InChIKeyZZMUOFKYFWUCEK-WPVUXZDTSA-N
XLogP5.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-methoxyphenoxy]acetamide
CID 110142482
N-[(2R,4S,4aS,7R,8aR)-2-[4-methoxy-3-(pyridin-2-ylmethoxy)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153104
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
2-[4-[(2R,4R,4aS,7R,8aR)-4-acetamido-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-2-yl]-2-ethoxyphenoxy]acetamide
CID 110153009
N-[(2R,4S,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110142521
N-[(2R,4R,4aS,7R,8aR)-2-(2-chlorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110122958
(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-[(2R,4S,4aS,7R,8aR)-2-(2,6-dimethylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methoxypropanamide
CID 110153053
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
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,4S,4aS,7R,8aR)-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110153065
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide (CID 155987267) is N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide is COc1ccc([C@H]2C[C@@](C)(NC(=O)Cc3ccccc3)[C@@H]3CC[C@@H](C)C[C@H]3O2)cc1OC.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide?
The InChIKey is ZZMUOFKYFWUCEK-WPVUXZDTSA-N. The full InChI is InChI=1S/C27H35NO4/c1-18-10-12-21-23(14-18)32-25(20-11-13-22(30-3)24(16-20)31-4)17-27(21,2)28-26(29)15-19-8-6-5-7-9-19/h5-9,11,13,16,18,21,23,25H,10,12,14-15,17H2,1-4H3,(H,28,29)/t18-,21-,23-,25-,27-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide?
N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide has a molecular weight of 437.58 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-2-(3,4-dimethoxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-phenylacetamide is sourced from PubChem (CID 155987267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).