2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol

C31H33N3O3 — CID 57093753

IUPAC2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol
SMILESOCCCOc1nc2c(O)cccc2cc1N1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C31H33N3O3/c35-19-6-20-37-31-27(21-24-9-5-12-28(36)29(24)32-31)33-15-17-34(18-16-33)30-25-10-3-1-7-22(25)13-14-23-8-2-4-11-26(23)30/h1-5,7-12,21,30,35-36H,6,13-20H2
InChIKeyRUNYCMNEKRZQRD-UHFFFAOYSA-N
MW495.62 g/mol
LogP4.71
Rot. Bonds6

About 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol

2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol (PubChem CID 57093753) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol.

Molecular Properties

Compound Name2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol
PubChem CID57093753
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol
SMILESOCCCOc1nc2c(O)cccc2cc1N1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C31H33N3O3/c35-19-6-20-37-31-27(21-24-9-5-12-28(36)29(24)32-31)33-15-17-34(18-16-33)30-25-10-3-1-7-22(25)13-14-23-8-2-4-11-26(23)30/h1-5,7-12,21,30,35-36H,6,13-20H2
InChIKeyRUNYCMNEKRZQRD-UHFFFAOYSA-N
XLogP4.71
TPSA69.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol with MolForge

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Related Compounds

3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-1-ol
CID 11522885
3-[6-(6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinolin-3-yloxy)hexoxy]-6,8,9,13b-tetrahydro-5H-isoquinolino[1,2-a]isoquinoline
CID 46861874
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
CID 22397692
[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-4-yl]methanamine
CID 14950886
1-but-3-ynyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
CID 101343557
(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
CID 11581107
4-hexyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 23381499
2-piperazin-1-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene
CID 14835672
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 11121672
methyl 3-[[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]methyl]benzoate
CID 89474829
4-[(E)-3-[4-(7-azatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-2-yl)piperazin-1-yl]prop-1-enyl]phenol
CID 14835769
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]hex-5-en-2-ol
CID 10199558

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol?
The IUPAC name of 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol (CID 57093753) is 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol.
What is the SMILES notation for 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol?
The canonical SMILES for 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol is OCCCOc1nc2c(O)cccc2cc1N1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol?
The InChIKey is RUNYCMNEKRZQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O3/c35-19-6-20-37-31-27(21-24-9-5-12-28(36)29(24)32-31)33-15-17-34(18-16-33)30-25-10-3-1-7-22(25)13-14-23-8-2-4-11-26(23)30/h1-5,7-12,21,30,35-36H,6,13-20H2.
What are the key properties of 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol?
2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol has a molecular weight of 495.62 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropoxy)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]quinolin-8-ol is sourced from PubChem (CID 57093753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).