3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide

C26H30N8O5S — CID 90431127

IUPAC3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide
SMILESNC(=O)CCC1NC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCNC1=O
InChIInChI=1S/C26H30N8O5S/c27-21(35)4-3-18-23(36)29-8-1-2-16-12-15(5-9-28-16)26-32-20(14-40-26)24(37)31-19-13-34(17-6-10-39-11-7-17)33-22(19)25(38)30-18/h5,9,12-14,17-18H,1-4,6-8,10-11H2,(H2,27,35)(H,29,36)(H,30,38)(H,31,37)
InChIKeyTVZZGRCIXMNSPG-UHFFFAOYSA-N
MW566.64 g/mol
LogP1.43
Rot. Bonds4

About 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide

3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide (PubChem CID 90431127) has the molecular formula C26H30N8O5S and a molecular weight of 566.64 g/mol. Its IUPAC name is 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide.

Molecular Properties

Compound Name3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide
PubChem CID90431127
Molecular FormulaC26H30N8O5S
Molecular Weight566.64 g/mol
Exact Mass566.21
IUPAC Name3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide
SMILESNC(=O)CCC1NC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCNC1=O
InChIInChI=1S/C26H30N8O5S/c27-21(35)4-3-18-23(36)29-8-1-2-16-12-15(5-9-28-16)26-32-20(14-40-26)24(37)31-19-13-34(17-6-10-39-11-7-17)33-22(19)25(38)30-18/h5,9,12-14,17-18H,1-4,6-8,10-11H2,(H2,27,35)(H,29,36)(H,30,38)(H,31,37)
InChIKeyTVZZGRCIXMNSPG-UHFFFAOYSA-N
XLogP1.43
TPSA183.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.64
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide?
The IUPAC name of 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide (CID 90431127) is 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide.
What is the SMILES notation for 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide?
The canonical SMILES for 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide is NC(=O)CCC1NC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc(c2)CCCNC1=O.
What is the InChIKey of 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide?
The InChIKey is TVZZGRCIXMNSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O5S/c27-21(35)4-3-18-23(36)29-8-1-2-16-12-15(5-9-28-16)26-32-20(14-40-26)24(37)31-19-13-34(17-6-10-39-11-7-17)33-22(19)25(38)30-18/h5,9,12-14,17-18H,1-4,6-8,10-11H2,(H2,27,35)(H,29,36)(H,30,38)(H,31,37).
What are the key properties of 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide?
3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide has a molecular weight of 566.64 g/mol, XLogP of 1.43, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-(oxan-4-yl)-6,13,16-trioxo-3-thia-7,10,11,14,17,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaen-15-yl]propanamide is sourced from PubChem (CID 90431127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).