10-(2-morpholin-4-ylethyl)-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

C23H28N8O4S — CID 86299003

IUPAC10-(2-morpholin-4-ylethyl)-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
SMILESO=C1Nc2cn(CCN3CCOCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H28N8O4S/c32-21-18-15-36-23(28-18)16-1-2-24-19(13-16)25-3-9-34-10-4-26-22(33)20-17(27-21)14-31(29-20)6-5-30-7-11-35-12-8-30/h1-2,13-15H,3-12H2,(H,24,25)(H,26,33)(H,27,32)
InChIKeyXIRGOROOQBLAMG-UHFFFAOYSA-N
MW512.60 g/mol
LogP1.16
Rot. Bonds3

About 10-(2-morpholin-4-ylethyl)-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

10-(2-morpholin-4-ylethyl)-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 86299003) has the molecular formula C23H28N8O4S and a molecular weight of 512.60 g/mol. Its IUPAC name is 10-(2-morpholin-4-ylethyl)-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 Name10-(2-morpholin-4-ylethyl)-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 CID86299003
Molecular FormulaC23H28N8O4S
Molecular Weight512.60 g/mol
Exact Mass512.20
IUPAC Name10-(2-morpholin-4-ylethyl)-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
SMILESO=C1Nc2cn(CCN3CCOCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H28N8O4S/c32-21-18-15-36-23(28-18)16-1-2-24-19(13-16)25-3-9-34-10-4-26-22(33)20-17(27-21)14-31(29-20)6-5-30-7-11-35-12-8-30/h1-2,13-15H,3-12H2,(H,24,25)(H,26,33)(H,27,32)
InChIKeyXIRGOROOQBLAMG-UHFFFAOYSA-N
XLogP1.16
TPSA135.53 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 10-(2-morpholin-4-ylethyl)-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 10-(2-morpholin-4-ylethyl)-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 10-(2-morpholin-4-ylethyl)-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 86299003) is 10-(2-morpholin-4-ylethyl)-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 10-(2-morpholin-4-ylethyl)-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 10-(2-morpholin-4-ylethyl)-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 O=C1Nc2cn(CCN3CCOCC3)nc2C(=O)NCCOCCNc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(2-morpholin-4-ylethyl)-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 XIRGOROOQBLAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O4S/c32-21-18-15-36-23(28-18)16-1-2-24-19(13-16)25-3-9-34-10-4-26-22(33)20-17(27-21)14-31(29-20)6-5-30-7-11-35-12-8-30/h1-2,13-15H,3-12H2,(H,24,25)(H,26,33)(H,27,32).
What are the key properties of 10-(2-morpholin-4-ylethyl)-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?
10-(2-morpholin-4-ylethyl)-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 512.60 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-morpholin-4-ylethyl)-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 86299003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).