20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C23H27N7O4S — CID 90431412

IUPAC20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCOCCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C23H27N7O4S/c1-29-7-11-34-10-6-25-22(32)20-17(13-30(28-20)16-3-8-33-9-4-16)26-21(31)18-14-35-23(27-18)15-2-5-24-19(29)12-15/h2,5,12-14,16H,3-4,6-11H2,1H3,(H,25,32)(H,26,31)
InChIKeyDNLRMYFANCWAHU-UHFFFAOYSA-N
MW497.58 g/mol
LogP2.20
Rot. Bonds1

About 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 90431412) has the molecular formula C23H27N7O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione.

Molecular Properties

Compound Name20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID90431412
Molecular FormulaC23H27N7O4S
Molecular Weight497.58 g/mol
Exact Mass497.18
IUPAC Name20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
SMILESCN1CCOCCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2
InChIInChI=1S/C23H27N7O4S/c1-29-7-11-34-10-6-25-22(32)20-17(13-30(28-20)16-3-8-33-9-4-16)26-21(31)18-14-35-23(27-18)15-2-5-24-19(29)12-15/h2,5,12-14,16H,3-4,6-11H2,1H3,(H,25,32)(H,26,31)
InChIKeyDNLRMYFANCWAHU-UHFFFAOYSA-N
XLogP2.20
TPSA123.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 90431412) is 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione is CN1CCOCCNC(=O)c2nn(C3CCOCC3)cc2NC(=O)c2csc(n2)-c2ccnc1c2.
What is the InChIKey of 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is DNLRMYFANCWAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O4S/c1-29-7-11-34-10-6-25-22(32)20-17(13-30(28-20)16-3-8-33-9-4-16)26-21(31)18-14-35-23(27-18)15-2-5-24-19(29)12-15/h2,5,12-14,16H,3-4,6-11H2,1H3,(H,25,32)(H,26,31).
What are the key properties of 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 497.58 g/mol, XLogP of 2.20, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methyl-10-(oxan-4-yl)-17-oxa-3-thia-7,10,11,14,20,22,26-heptazatetracyclo[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 90431412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).