10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione

C23H27N7O5S — CID 86298935

IUPAC10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H27N7O5S/c31-21-18-15-36-23(27-18)16-1-2-24-19(13-16)35-12-11-33-8-3-25-22(32)20-17(26-21)14-30(28-20)5-4-29-6-9-34-10-7-29/h1-2,13-15H,3-12H2,(H,25,32)(H,26,31)
InChIKeyQQQVVSXZDASTMD-UHFFFAOYSA-N
MW513.58 g/mol
LogP1.12
Rot. Bonds3

About 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (PubChem CID 86298935) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione
PubChem CID86298935
Molecular FormulaC23H27N7O5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC Name10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)NCCOCCOc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C23H27N7O5S/c31-21-18-15-36-23(27-18)16-1-2-24-19(13-16)35-12-11-33-8-3-25-22(32)20-17(26-21)14-30(28-20)5-4-29-6-9-34-10-7-29/h1-2,13-15H,3-12H2,(H,25,32)(H,26,31)
InChIKeyQQQVVSXZDASTMD-UHFFFAOYSA-N
XLogP1.12
TPSA132.73 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione (CID 86298935) is 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)NCCOCCOc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[19.3.1.12,5.08,12]hexacosa-1(25),2(26),4,8,11,21,23-heptaene-6,13-dione?
The InChIKey is QQQVVSXZDASTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c31-21-18-15-36-23(27-18)16-1-2-24-19(13-16)35-12-11-33-8-3-25-22(32)20-17(26-21)14-30(28-20)5-4-29-6-9-34-10-7-29/h1-2,13-15H,3-12H2,(H,25,32)(H,26,31).
What are the key properties of 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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 513.58 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-morpholin-4-ylethyl)-17,20-dioxa-3-thia-7,10,11,14,22,26-hexazatetracyclo[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 86298935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).