2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol

C14H21NO3 — CID 88987189

IUPAC2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol
SMILESC=C(/C=C\CO)N1CCC2CC(O)=CCC2C1O
InChIInChI=1S/C14H21NO3/c1-10(3-2-8-16)15-7-6-11-9-12(17)4-5-13(11)14(15)18/h2-4,11,13-14,16-18H,1,5-9H2/b3-2-
InChIKeyRBYNWLKEJIFBIO-IHWYPQMZSA-N
MW251.33 g/mol
LogP1.54
Rot. Bonds3

About 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol

2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol (PubChem CID 88987189) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol.

Molecular Properties

Compound Name2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol
PubChem CID88987189
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol
SMILESC=C(/C=C\CO)N1CCC2CC(O)=CCC2C1O
InChIInChI=1S/C14H21NO3/c1-10(3-2-8-16)15-7-6-11-9-12(17)4-5-13(11)14(15)18/h2-4,11,13-14,16-18H,1,5-9H2/b3-2-
InChIKeyRBYNWLKEJIFBIO-IHWYPQMZSA-N
XLogP1.54
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol?
The IUPAC name of 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol (CID 88987189) is 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol.
What is the SMILES notation for 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol?
The canonical SMILES for 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol is C=C(/C=C\CO)N1CCC2CC(O)=CCC2C1O.
What is the InChIKey of 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol?
The InChIKey is RBYNWLKEJIFBIO-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(3-2-8-16)15-7-6-11-9-12(17)4-5-13(11)14(15)18/h2-4,11,13-14,16-18H,1,5-9H2/b3-2-.
What are the key properties of 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol?
2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol has a molecular weight of 251.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-5-hydroxypenta-1,3-dien-2-yl]-3,4,4a,5,8,8a-hexahydro-1H-isoquinoline-1,6-diol is sourced from PubChem (CID 88987189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).