1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine

C27H29NO2S — CID 10173471

IUPAC1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine
SMILESc1ccc2c(c1)Oc1cc3c(cc1-c1sc(COCCN4CCCC4)cc1-2)CCCC3
InChIInChI=1S/C27H29NO2S/c1-2-8-20-16-26-24(15-19(20)7-1)27-23(22-9-3-4-10-25(22)30-26)17-21(31-27)18-29-14-13-28-11-5-6-12-28/h3-4,9-10,15-17H,1-2,5-8,11-14,18H2
InChIKeyDCMAIXHLFRYZTD-UHFFFAOYSA-N
MW431.60 g/mol
LogP6.68
Rot. Bonds5

About 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine

1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine (PubChem CID 10173471) has the molecular formula C27H29NO2S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine
PubChem CID10173471
Molecular FormulaC27H29NO2S
Molecular Weight431.60 g/mol
Exact Mass431.19
IUPAC Name1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine
SMILESc1ccc2c(c1)Oc1cc3c(cc1-c1sc(COCCN4CCCC4)cc1-2)CCCC3
InChIInChI=1S/C27H29NO2S/c1-2-8-20-16-26-24(15-19(20)7-1)27-23(22-9-3-4-10-25(22)30-26)17-21(31-27)18-29-14-13-28-11-5-6-12-28/h3-4,9-10,15-17H,1-2,5-8,11-14,18H2
InChIKeyDCMAIXHLFRYZTD-UHFFFAOYSA-N
XLogP6.68
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.60
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine (CID 10173471) is 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine is c1ccc2c(c1)Oc1cc3c(cc1-c1sc(COCCN4CCCC4)cc1-2)CCCC3.
What is the InChIKey of 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine?
The InChIKey is DCMAIXHLFRYZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2S/c1-2-8-20-16-26-24(15-19(20)7-1)27-23(22-9-3-4-10-25(22)30-26)17-21(31-27)18-29-14-13-28-11-5-6-12-28/h3-4,9-10,15-17H,1-2,5-8,11-14,18H2.
What are the key properties of 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine?
1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine has a molecular weight of 431.60 g/mol, XLogP of 6.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(13-oxa-3-thiapentacyclo[12.8.0.02,6.07,12.016,21]docosa-1(14),2(6),4,7,9,11,15,21-octaen-4-ylmethoxy)ethyl]pyrrolidine is sourced from PubChem (CID 10173471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).