[9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone

C20H20N8O4S — CID 1493520

IUPAC[9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nnn2c1sc1c(C(=O)N3CCOCC3)nnn1c1ccccc12)N1CCOCC1
InChIInChI=1S/C20H20N8O4S/c29-17(25-5-9-31-10-6-25)15-19-27(23-21-15)13-3-1-2-4-14(13)28-20(33-19)16(22-24-28)18(30)26-7-11-32-12-8-26/h1-4H,5-12H2
InChIKeyXHTBFZPSQGMYLQ-UHFFFAOYSA-N
MW468.50 g/mol
LogP0.49
Rot. Bonds2

About [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone

[9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone (PubChem CID 1493520) has the molecular formula C20H20N8O4S and a molecular weight of 468.50 g/mol. Its IUPAC name is [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone
PubChem CID1493520
Molecular FormulaC20H20N8O4S
Molecular Weight468.50 g/mol
Exact Mass468.13
IUPAC Name[9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone
SMILESO=C(c1nnn2c1sc1c(C(=O)N3CCOCC3)nnn1c1ccccc12)N1CCOCC1
InChIInChI=1S/C20H20N8O4S/c29-17(25-5-9-31-10-6-25)15-19-27(23-21-15)13-3-1-2-4-14(13)28-20(33-19)16(22-24-28)18(30)26-7-11-32-12-8-26/h1-4H,5-12H2
InChIKeyXHTBFZPSQGMYLQ-UHFFFAOYSA-N
XLogP0.49
TPSA119.46 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone (CID 1493520) is [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone is O=C(c1nnn2c1sc1c(C(=O)N3CCOCC3)nnn1c1ccccc12)N1CCOCC1.
What is the InChIKey of [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone?
The InChIKey is XHTBFZPSQGMYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O4S/c29-17(25-5-9-31-10-6-25)15-19-27(23-21-15)13-3-1-2-4-14(13)28-20(33-19)16(22-24-28)18(30)26-7-11-32-12-8-26/h1-4H,5-12H2.
What are the key properties of [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone?
[9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone has a molecular weight of 468.50 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(morpholine-4-carbonyl)-7-thia-2,3,4,10,11,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,8,10,13,15-heptaen-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 1493520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).