3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole

C29H35N3OS2 — CID 71512488

IUPAC3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole
SMILESCCCN1CCc2cccc3c2C1Cc1cccc(-c2nc(CCCCCC4CCSS4)no2)c1-3
InChIInChI=1S/C29H35N3OS2/c1-2-16-32-17-14-20-8-6-11-23-27-21(19-25(32)28(20)23)9-7-12-24(27)29-30-26(31-33-29)13-5-3-4-10-22-15-18-34-35-22/h6-9,11-12,22,25H,2-5,10,13-19H2,1H3
InChIKeyJDPMOSIXCZILCH-UHFFFAOYSA-N
MW505.75 g/mol
LogP7.53
Rot. Bonds9

About 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole

3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole (PubChem CID 71512488) has the molecular formula C29H35N3OS2 and a molecular weight of 505.75 g/mol. Its IUPAC name is 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole
PubChem CID71512488
Molecular FormulaC29H35N3OS2
Molecular Weight505.75 g/mol
Exact Mass505.22
IUPAC Name3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole
SMILESCCCN1CCc2cccc3c2C1Cc1cccc(-c2nc(CCCCCC4CCSS4)no2)c1-3
InChIInChI=1S/C29H35N3OS2/c1-2-16-32-17-14-20-8-6-11-23-27-21(19-25(32)28(20)23)9-7-12-24(27)29-30-26(31-33-29)13-5-3-4-10-22-15-18-34-35-22/h6-9,11-12,22,25H,2-5,10,13-19H2,1H3
InChIKeyJDPMOSIXCZILCH-UHFFFAOYSA-N
XLogP7.53
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole (CID 71512488) is 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole is CCCN1CCc2cccc3c2C1Cc1cccc(-c2nc(CCCCCC4CCSS4)no2)c1-3.
What is the InChIKey of 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole?
The InChIKey is JDPMOSIXCZILCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3OS2/c1-2-16-32-17-14-20-8-6-11-23-27-21(19-25(32)28(20)23)9-7-12-24(27)29-30-26(31-33-29)13-5-3-4-10-22-15-18-34-35-22/h6-9,11-12,22,25H,2-5,10,13-19H2,1H3.
What are the key properties of 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole?
3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole has a molecular weight of 505.75 g/mol, XLogP of 7.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(dithiolan-3-yl)pentyl]-5-(6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 71512488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).