[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol

C17H20N2O2 — CID 106768161

IUPAC[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol
SMILESOCc1cnc(N2CCOC3CCCC32)c2ccccc12
InChIInChI=1S/C17H20N2O2/c20-11-12-10-18-17(14-5-2-1-4-13(12)14)19-8-9-21-16-7-3-6-15(16)19/h1-2,4-5,10,15-16,20H,3,6-9,11H2
InChIKeyVUGORYOABLHILH-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.48
Rot. Bonds2

About [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol

[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol (PubChem CID 106768161) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol.

Molecular Properties

Compound Name[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol
PubChem CID106768161
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol
SMILESOCc1cnc(N2CCOC3CCCC32)c2ccccc12
InChIInChI=1S/C17H20N2O2/c20-11-12-10-18-17(14-5-2-1-4-13(12)14)19-8-9-21-16-7-3-6-15(16)19/h1-2,4-5,10,15-16,20H,3,6-9,11H2
InChIKeyVUGORYOABLHILH-UHFFFAOYSA-N
XLogP2.48
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-chlorophenyl]methanol
CID 114067473
[1-(2-azabicyclo[2.2.1]heptan-2-yl)isoquinolin-4-yl]methanol
CID 106768108
[1-(azepan-1-yl)isoquinolin-4-yl]methanol
CID 106767904
4-[5-bromo-3-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62000950
N-[[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-pyridinyl]methyl]ethanamine
CID 62293718
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)quinoxalin-2-amine
CID 102986147
4-(2-chloroquinazolin-4-yl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 62478030
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-5-bromo-3-pyridinyl]-N-methylmethanamine
CID 62293722
2-[4-(hydroxymethyl)isoquinolin-1-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-ol
CID 106768399
4-[6-(chloromethyl)-2-pyridinyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62255717
6-[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-5-chloropyridine-3-carboxamide
CID 100901224
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)pyrazin-2-amine
CID 80653626

Frequently Asked Questions

What is the IUPAC name of [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol?
The IUPAC name of [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol (CID 106768161) is [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol.
What is the SMILES notation for [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol?
The canonical SMILES for [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol is OCc1cnc(N2CCOC3CCCC32)c2ccccc12.
What is the InChIKey of [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol?
The InChIKey is VUGORYOABLHILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c20-11-12-10-18-17(14-5-2-1-4-13(12)14)19-8-9-21-16-7-3-6-15(16)19/h1-2,4-5,10,15-16,20H,3,6-9,11H2.
What are the key properties of [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol?
[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol has a molecular weight of 284.36 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)isoquinolin-4-yl]methanol is sourced from PubChem (CID 106768161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).