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

C23H29N3O3 — CID 110153019

IUPACN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2cccc(Oc3ncccn3)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C23H29N3O3/c1-15-8-9-19-20(12-15)29-21(14-23(19,3)26-16(2)27)17-6-4-7-18(13-17)28-22-24-10-5-11-25-22/h4-7,10-11,13,15,19-21H,8-9,12,14H2,1-3H3,(H,26,27)/t15-,19-,20-,21-,23-/m1/s1
InChIKeyMIZFYMREHYYYPN-LBZJANNGSA-N
MW395.50 g/mol
LogP4.43
Rot. Bonds4

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

N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (PubChem CID 110153019) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
PubChem CID110153019
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
SMILESCC(=O)N[C@]1(C)C[C@H](c2cccc(Oc3ncccn3)c2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C23H29N3O3/c1-15-8-9-19-20(12-15)29-21(14-23(19,3)26-16(2)27)17-6-4-7-18(13-17)28-22-24-10-5-11-25-22/h4-7,10-11,13,15,19-21H,8-9,12,14H2,1-3H3,(H,26,27)/t15-,19-,20-,21-,23-/m1/s1
InChIKeyMIZFYMREHYYYPN-LBZJANNGSA-N
XLogP4.43
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-[3-(trifluoromethyl)phenyl]-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110142456
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-[(4R,4aS,7R,8aR)-4,7-dimethyl-2-(4-methylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide
CID 110143804
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-fluorophenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide
CID 110142517
N-[(2R,4R,4aS,7R,8aR)-2-(3-hydroxyphenyl)-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-3-methylbutanamide
CID 110142451
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
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
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-[(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,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
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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide (CID 110153019) is N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is CC(=O)N[C@]1(C)C[C@H](c2cccc(Oc3ncccn3)c2)O[C@@H]2C[C@H](C)CC[C@H]21.
What is the InChIKey of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
The InChIKey is MIZFYMREHYYYPN-LBZJANNGSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-15-8-9-19-20(12-15)29-21(14-23(19,3)26-16(2)27)17-6-4-7-18(13-17)28-22-24-10-5-11-25-22/h4-7,10-11,13,15,19-21H,8-9,12,14H2,1-3H3,(H,26,27)/t15-,19-,20-,21-,23-/m1/s1.
What are the key properties of N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide?
N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide has a molecular weight of 395.50 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7R,8aR)-4,7-dimethyl-2-(3-pyrimidin-2-yloxyphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]acetamide is sourced from PubChem (CID 110153019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).