10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C21H23N5O4S — CID 147188969

IUPAC10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCC(C)n1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H23N5O4S/c1-13(2)26-11-15-19(25-26)17(27)4-3-7-29-8-9-30-18-10-14(5-6-22-18)21-24-16(12-31-21)20(28)23-15/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,23,28)
InChIKeyCBBGUUGOJMXTAD-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.61
Rot. Bonds1

About 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 147188969) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID147188969
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCC(C)n1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C21H23N5O4S/c1-13(2)26-11-15-19(25-26)17(27)4-3-7-29-8-9-30-18-10-14(5-6-22-18)21-24-16(12-31-21)20(28)23-15/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,23,28)
InChIKeyCBBGUUGOJMXTAD-UHFFFAOYSA-N
XLogP3.61
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The IUPAC name of 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 147188969) is 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.
What is the SMILES notation for 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The canonical SMILES for 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CC(C)n1cc2c(n1)C(=O)CCCOCCOc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is CBBGUUGOJMXTAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-13(2)26-11-15-19(25-26)17(27)4-3-7-29-8-9-30-18-10-14(5-6-22-18)21-24-16(12-31-21)20(28)23-15/h5-6,10-13H,3-4,7-9H2,1-2H3,(H,23,28).
What are the key properties of 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione has a molecular weight of 441.51 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-propan-2-yl-17,20-dioxa-3-thia-7,10,11,22,26-pentazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is sourced from PubChem (CID 147188969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).