18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione

C19H17N5O4S — CID 86299137

IUPAC18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
SMILESO=C1Nc2cccnc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C19H17N5O4S/c25-17-14-11-29-19(24-14)12-3-5-20-15(10-12)28-9-8-27-7-6-22-18(26)16-13(23-17)2-1-4-21-16/h1-5,10-11H,6-9H2,(H,22,26)(H,23,25)
InChIKeyGDLVSVMIXOQHCE-UHFFFAOYSA-N
MW411.44 g/mol
LogP1.99
Rot. Bonds

About 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione

18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione (PubChem CID 86299137) has the molecular formula C19H17N5O4S and a molecular weight of 411.44 g/mol. Its IUPAC name is 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione.

Molecular Properties

Compound Name18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
PubChem CID86299137
Molecular FormulaC19H17N5O4S
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione
SMILESO=C1Nc2cccnc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C19H17N5O4S/c25-17-14-11-29-19(24-14)12-3-5-20-15(10-12)28-9-8-27-7-6-22-18(26)16-13(23-17)2-1-4-21-16/h1-5,10-11H,6-9H2,(H,22,26)(H,23,25)
InChIKeyGDLVSVMIXOQHCE-UHFFFAOYSA-N
XLogP1.99
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The IUPAC name of 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione (CID 86299137) is 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione.
What is the SMILES notation for 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The canonical SMILES for 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione is O=C1Nc2cccnc2C(=O)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
The InChIKey is GDLVSVMIXOQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O4S/c25-17-14-11-29-19(24-14)12-3-5-20-15(10-12)28-9-8-27-7-6-22-18(26)16-13(23-17)2-1-4-21-16/h1-5,10-11H,6-9H2,(H,22,26)(H,23,25).
What are the key properties of 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione?
18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione has a molecular weight of 411.44 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 18,21-dioxa-3-thia-7,12,15,23,27-pentazatetracyclo[20.3.1.12,5.08,13]heptacosa-1(26),2(27),4,8(13),9,11,22,24-octaene-6,14-dione is sourced from PubChem (CID 86299137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).