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

C24H33N3O2 — CID 110153021

IUPACN-[(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
SMILESCC(C)C(=O)N[C@]1(C)C[C@H](c2ccc(-n3cccn3)cc2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C24H33N3O2/c1-16(2)23(28)26-24(4)15-22(29-21-14-17(3)6-11-20(21)24)18-7-9-19(10-8-18)27-13-5-12-25-27/h5,7-10,12-13,16-17,20-22H,6,11,14-15H2,1-4H3,(H,26,28)/t17-,20-,21-,22-,24-/m1/s1
InChIKeyOYFSECWNCRJAQP-PGDPNNLMSA-N
MW395.55 g/mol
LogP4.67
Rot. Bonds4

About 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

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 (PubChem CID 110153021) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID110153021
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC NameN-[(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
SMILESCC(C)C(=O)N[C@]1(C)C[C@H](c2ccc(-n3cccn3)cc2)O[C@@H]2C[C@H](C)CC[C@H]21
InChIInChI=1S/C24H33N3O2/c1-16(2)23(28)26-24(4)15-22(29-21-14-17(3)6-11-20(21)24)18-7-9-19(10-8-18)27-13-5-12-25-27/h5,7-10,12-13,16-17,20-22H,6,11,14-15H2,1-4H3,(H,26,28)/t17-,20-,21-,22-,24-/m1/s1
InChIKeyOYFSECWNCRJAQP-PGDPNNLMSA-N
XLogP4.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C(=O)N[C@]1(C)C[C@H](c2ccc(-n3cccn3)cc2)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-(4-pyrazol-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide?
The InChIKey is OYFSECWNCRJAQP-PGDPNNLMSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-16(2)23(28)26-24(4)15-22(29-21-14-17(3)6-11-20(21)24)18-7-9-19(10-8-18)27-13-5-12-25-27/h5,7-10,12-13,16-17,20-22H,6,11,14-15H2,1-4H3,(H,26,28)/t17-,20-,21-,22-,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 395.55 g/mol, XLogP of 4.67, 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)-4,7-dimethyl-2-(4-pyrazol-1-ylphenyl)-2,3,4a,5,6,7,8,8a-octahydrochromen-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110153021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).