2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

C17H20N2O2 — CID 106768399

IUPAC2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESOCc1cnc(N2CC3CCC(O)C3C2)c2ccccc12
InChIInChI=1S/C17H20N2O2/c20-10-12-7-18-17(14-4-2-1-3-13(12)14)19-8-11-5-6-16(21)15(11)9-19/h1-4,7,11,15-16,20-21H,5-6,8-10H2
InChIKeyWKDAYFYFOAFWML-UHFFFAOYSA-N
MW284.36 g/mol
LogP1.93
Rot. Bonds2

About 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol

2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (PubChem CID 106768399) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
PubChem CID106768399
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
SMILESOCc1cnc(N2CC3CCC(O)C3C2)c2ccccc12
InChIInChI=1S/C17H20N2O2/c20-10-12-7-18-17(14-4-2-1-3-13(12)14)19-8-11-5-6-16(21)15(11)9-19/h1-4,7,11,15-16,20-21H,5-6,8-10H2
InChIKeyWKDAYFYFOAFWML-UHFFFAOYSA-N
XLogP1.93
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The IUPAC name of 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol (CID 106768399) is 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The canonical SMILES for 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is OCc1cnc(N2CC3CCC(O)C3C2)c2ccccc12.
What is the InChIKey of 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
The InChIKey is WKDAYFYFOAFWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-10-12-7-18-17(14-4-2-1-3-13(12)14)19-8-11-5-6-16(21)15(11)9-19/h1-4,7,11,15-16,20-21H,5-6,8-10H2.
What are the key properties of 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol?
2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol has a molecular weight of 284.36 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol is sourced from PubChem (CID 106768399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).