(3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one

C18H19NO2 — CID 101216259

IUPAC(3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one
SMILESO=C1CC[C@@H]2[C@H]1CC[C@@]2(O)Cc1ccc2ccccc2n1
InChIInChI=1S/C18H19NO2/c20-17-8-7-15-14(17)9-10-18(15,21)11-13-6-5-12-3-1-2-4-16(12)19-13/h1-6,14-15,21H,7-11H2/t14-,15-,18-/m1/s1
InChIKeyUQBMGALJYHLROX-IIDMSEBBSA-N
MW281.35 g/mol
LogP2.90
Rot. Bonds2

About (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one

(3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one (PubChem CID 101216259) has the molecular formula C18H19NO2 and a molecular weight of 281.35 g/mol. Its IUPAC name is (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one
PubChem CID101216259
Molecular FormulaC18H19NO2
Molecular Weight281.35 g/mol
Exact Mass281.14
IUPAC Name(3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one
SMILESO=C1CC[C@@H]2[C@H]1CC[C@@]2(O)Cc1ccc2ccccc2n1
InChIInChI=1S/C18H19NO2/c20-17-8-7-15-14(17)9-10-18(15,21)11-13-6-5-12-3-1-2-4-16(12)19-13/h1-6,14-15,21H,7-11H2/t14-,15-,18-/m1/s1
InChIKeyUQBMGALJYHLROX-IIDMSEBBSA-N
XLogP2.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one (CID 101216259) is (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one is O=C1CC[C@@H]2[C@H]1CC[C@@]2(O)Cc1ccc2ccccc2n1.
What is the InChIKey of (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one?
The InChIKey is UQBMGALJYHLROX-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H19NO2/c20-17-8-7-15-14(17)9-10-18(15,21)11-13-6-5-12-3-1-2-4-16(12)19-13/h1-6,14-15,21H,7-11H2/t14-,15-,18-/m1/s1.
What are the key properties of (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one?
(3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one has a molecular weight of 281.35 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aR)-4-hydroxy-4-(quinolin-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 101216259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).