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

C26H37N3O2 — CID 110153008

IUPACN-[(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
SMILESCc1cc(C)n(-c2cccc([C@H]3C[C@@](C)(NC(=O)C(C)C)[C@@H]4CC[C@@H](C)C[C@H]4O3)c2)n1
InChIInChI=1S/C26H37N3O2/c1-16(2)25(30)27-26(6)15-24(31-23-12-17(3)10-11-22(23)26)20-8-7-9-21(14-20)29-19(5)13-18(4)28-29/h7-9,13-14,16-17,22-24H,10-12,15H2,1-6H3,(H,27,30)/t17-,22-,23-,24-,26-/m1/s1
InChIKeyFLYFEHXUEPPYDW-OTJYMVIVSA-N
MW423.60 g/mol
LogP5.29
Rot. Bonds4

About 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

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 (PubChem CID 110153008) has the molecular formula C26H37N3O2 and a molecular weight of 423.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID110153008
Molecular FormulaC26H37N3O2
Molecular Weight423.60 g/mol
Exact Mass423.29
IUPAC NameN-[(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
SMILESCc1cc(C)n(-c2cccc([C@H]3C[C@@](C)(NC(=O)C(C)C)[C@@H]4CC[C@@H](C)C[C@H]4O3)c2)n1
InChIInChI=1S/C26H37N3O2/c1-16(2)25(30)27-26(6)15-24(31-23-12-17(3)10-11-22(23)26)20-8-7-9-21(14-20)29-19(5)13-18(4)28-29/h7-9,13-14,16-17,22-24H,10-12,15H2,1-6H3,(H,27,30)/t17-,22-,23-,24-,26-/m1/s1
InChIKeyFLYFEHXUEPPYDW-OTJYMVIVSA-N
XLogP5.29
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)n(-c2cccc([C@H]3C[C@@](C)(NC(=O)C(C)C)[C@@H]4CC[C@@H](C)C[C@H]4O3)c2)n1.
What is the InChIKey of 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?
The InChIKey is FLYFEHXUEPPYDW-OTJYMVIVSA-N. The full InChI is InChI=1S/C26H37N3O2/c1-16(2)25(30)27-26(6)15-24(31-23-12-17(3)10-11-22(23)26)20-8-7-9-21(14-20)29-19(5)13-18(4)28-29/h7-9,13-14,16-17,22-24H,10-12,15H2,1-6H3,(H,27,30)/t17-,22-,23-,24-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 423.60 g/mol, XLogP of 5.29, 4 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-(3,5-dimethylpyrazol-1-yl)phenyl]-4,7-dimethyl-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110153008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).