2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide

C25H25ClN2O2 — CID 155087668

IUPAC2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(CC1C[C@@H]2CC(Oc3ccnc4ccccc34)C[C@@H]2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O2/c26-19-5-7-20(8-6-19)28-25(29)13-16-11-17-14-21(15-18(17)12-16)30-24-9-10-27-23-4-2-1-3-22(23)24/h1-10,16-18,21H,11-15H2,(H,28,29)/t16?,17-,18+,21?
InChIKeyVEOFPVLSWGIDRA-TZKKQGAMSA-N
MW420.94 g/mol
LogP6.10
Rot. Bonds5

About 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide

2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 155087668) has the molecular formula C25H25ClN2O2 and a molecular weight of 420.94 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
PubChem CID155087668
Molecular FormulaC25H25ClN2O2
Molecular Weight420.94 g/mol
Exact Mass420.16
IUPAC Name2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(CC1C[C@@H]2CC(Oc3ccnc4ccccc34)C[C@@H]2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H25ClN2O2/c26-19-5-7-20(8-6-19)28-25(29)13-16-11-17-14-21(15-18(17)12-16)30-24-9-10-27-23-4-2-1-3-22(23)24/h1-10,16-18,21H,11-15H2,(H,28,29)/t16?,17-,18+,21?
InChIKeyVEOFPVLSWGIDRA-TZKKQGAMSA-N
XLogP6.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.94
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorophenyl)-6-quinolin-4-yloxy-2-azaspiro[3.3]heptane-2-carboxamide
CID 151847321
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-(4-chlorophenyl)-3-[(1R)-1-(4-quinolin-4-yloxycyclohexyl)propyl]urea
CID 138559378
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633
N-(4-chlorophenyl)-2-[(1R,2S,4S,6R,8R)-4-(6-fluoroquinolin-4-yl)-8-tricyclo[4.3.0.02,4]nonanyl]acetamide
CID 155087751
N-(4-chlorophenyl)-2-(4-phenylmethoxycyclohexyl)acetamide
CID 138554091
2-(4-chlorophenyl)-N-[(1R,5S)-3-(6-fluoroquinolin-4-yl)oxy-6-bicyclo[3.1.0]hexanyl]acetamide;2-(4-chlorophenyl)-N-[(1R,5S)-3-hydroxy-6-bicyclo[3.1.0]hexanyl]acetamide;methane
CID 158336598
N-(4-methylphenyl)-2-[4-[2-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]acetamide
CID 166670928
N-(4-chloro-3-fluorophenyl)-2-[1-(quinoline-4-carbonyl)piperidin-4-yl]acetamide
CID 139527369
N-(4-chlorophenyl)-2-[4-(6-fluoroquinolin-4-yl)-4-hydroxycyclohexyl]acetamide
CID 145078404
2-imidazol-1-yl-N-(4-quinolin-4-yloxyphenyl)acetamide
CID 71984235
N-(4-chlorophenyl)-2-[4-[6-(trifluoromethyl)quinolin-4-yl]oxycyclohexyl]propanamide
CID 130219664

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide (CID 155087668) is 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide is O=C(CC1C[C@@H]2CC(Oc3ccnc4ccccc34)C[C@@H]2C1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is VEOFPVLSWGIDRA-TZKKQGAMSA-N. The full InChI is InChI=1S/C25H25ClN2O2/c26-19-5-7-20(8-6-19)28-25(29)13-16-11-17-14-21(15-18(17)12-16)30-24-9-10-27-23-4-2-1-3-22(23)24/h1-10,16-18,21H,11-15H2,(H,28,29)/t16?,17-,18+,21?.
What are the key properties of 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 420.94 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 155087668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).