4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol

C18H31NO3 — CID 162809814

IUPAC4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol
SMILESCN1CCC2CC3OCOC3CC2C1CC1CCC(O)CC1
InChIInChI=1S/C18H31NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h12-18,20H,2-11H2,1H3
InChIKeyPQOZQWLUUGVAEJ-UHFFFAOYSA-N
MW309.45 g/mol
LogP2.40
Rot. Bonds2

About 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol

4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol (PubChem CID 162809814) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol
PubChem CID162809814
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol
SMILESCN1CCC2CC3OCOC3CC2C1CC1CCC(O)CC1
InChIInChI=1S/C18H31NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h12-18,20H,2-11H2,1H3
InChIKeyPQOZQWLUUGVAEJ-UHFFFAOYSA-N
XLogP2.40
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol?
The IUPAC name of 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol (CID 162809814) is 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol?
The canonical SMILES for 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol is CN1CCC2CC3OCOC3CC2C1CC1CCC(O)CC1.
What is the InChIKey of 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol?
The InChIKey is PQOZQWLUUGVAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-19-7-6-13-9-17-18(22-11-21-17)10-15(13)16(19)8-12-2-4-14(20)5-3-12/h12-18,20H,2-11H2,1H3.
What are the key properties of 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol?
4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol has a molecular weight of 309.45 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4,4a,5,7,8,8a,9,9a-octahydro-3aH-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]cyclohexan-1-ol is sourced from PubChem (CID 162809814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).