2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide

C25H33FN2O — CID 155087807

IUPAC2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CC1C[C@@]2(C)CC(c3ccnc4ccc(F)cc34)C[C@@]2(C)C1
InChIInChI=1S/C25H33FN2O/c1-23(2,3)28-22(29)10-16-12-24(4)14-17(15-25(24,5)13-16)19-8-9-27-21-7-6-18(26)11-20(19)21/h6-9,11,16-17H,10,12-15H2,1-5H3,(H,28,29)/t16?,17?,24-,25+
InChIKeyTYVPDBYAXOUIEQ-KOPLNGCFSA-N
MW396.55 g/mol
LogP5.98
Rot. Bonds3

About 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide

2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide (PubChem CID 155087807) has the molecular formula C25H33FN2O and a molecular weight of 396.55 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide
PubChem CID155087807
Molecular FormulaC25H33FN2O
Molecular Weight396.55 g/mol
Exact Mass396.26
IUPAC Name2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)CC1C[C@@]2(C)CC(c3ccnc4ccc(F)cc34)C[C@@]2(C)C1
InChIInChI=1S/C25H33FN2O/c1-23(2,3)28-22(29)10-16-12-24(4)14-17(15-25(24,5)13-16)19-8-9-27-21-7-6-18(26)11-20(19)21/h6-9,11,16-17H,10,12-15H2,1-5H3,(H,28,29)/t16?,17?,24-,25+
InChIKeyTYVPDBYAXOUIEQ-KOPLNGCFSA-N
XLogP5.98
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide
CID 155016706
2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide
CID 155087973
1-tert-butyl-2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]hydrazine
CID 175080471
2-[4-(6-fluoroquinolin-4-yl)-1-hydroxycyclohexyl]-2-methylpropanoic acid
CID 121318207
3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
CID 155016751
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
1-[6-(6-fluoroquinolin-4-yl)spiro[2.5]octan-2-yl]ethanone
CID 155419813
methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
N-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]formamide
CID 142279689
2-[4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetic acid
CID 138687677
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
N-[4-(6-fluoroquinolin-4-yl)cyclohexyl]-2-phenylacetamide
CID 121329944

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide (CID 155087807) is 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)CC1C[C@@]2(C)CC(c3ccnc4ccc(F)cc34)C[C@@]2(C)C1.
What is the InChIKey of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide?
The InChIKey is TYVPDBYAXOUIEQ-KOPLNGCFSA-N. The full InChI is InChI=1S/C25H33FN2O/c1-23(2,3)28-22(29)10-16-12-24(4)14-17(15-25(24,5)13-16)19-8-9-27-21-7-6-18(26)11-20(19)21/h6-9,11,16-17H,10,12-15H2,1-5H3,(H,28,29)/t16?,17?,24-,25+.
What are the key properties of 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide?
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide has a molecular weight of 396.55 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide is sourced from PubChem (CID 155087807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).