1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine

C25H27NOS2 — CID 10161538

IUPAC1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine
SMILESCc1cc(C)c2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C25H27NOS2/c1-17-13-18(2)24-22(14-17)25-21(20-7-3-4-8-23(20)29-24)15-19(28-25)16-27-12-11-26-9-5-6-10-26/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3
InChIKeyQDVIPUOFSCDMEV-UHFFFAOYSA-N
MW421.63 g/mol
LogP6.78
Rot. Bonds5

About 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine

1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine (PubChem CID 10161538) has the molecular formula C25H27NOS2 and a molecular weight of 421.63 g/mol. Its IUPAC name is 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine
PubChem CID10161538
Molecular FormulaC25H27NOS2
Molecular Weight421.63 g/mol
Exact Mass421.15
IUPAC Name1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine
SMILESCc1cc(C)c2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2
InChIInChI=1S/C25H27NOS2/c1-17-13-18(2)24-22(14-17)25-21(20-7-3-4-8-23(20)29-24)15-19(28-25)16-27-12-11-26-9-5-6-10-26/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3
InChIKeyQDVIPUOFSCDMEV-UHFFFAOYSA-N
XLogP6.78
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The IUPAC name of 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine (CID 10161538) is 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The canonical SMILES for 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine is Cc1cc(C)c2c(c1)-c1sc(COCCN3CCCC3)cc1-c1ccccc1S2.
What is the InChIKey of 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
The InChIKey is QDVIPUOFSCDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NOS2/c1-17-13-18(2)24-22(14-17)25-21(20-7-3-4-8-23(20)29-24)15-19(28-25)16-27-12-11-26-9-5-6-10-26/h3-4,7-8,13-15H,5-6,9-12,16H2,1-2H3.
What are the key properties of 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine?
1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine has a molecular weight of 421.63 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(15,17-dimethyl-3,13-dithiatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7,9,11,14,16-octaen-4-yl)methoxy]ethyl]pyrrolidine is sourced from PubChem (CID 10161538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).