10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

C24H28N6O4S — CID 90431143

IUPAC10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H28N6O4S/c31-22-20-15-35-24(28-20)16-4-8-25-17(13-16)3-1-9-33-10-2-7-26-23(32)21-19(27-22)14-30(29-21)18-5-11-34-12-6-18/h4,8,13-15,18H,1-3,5-7,9-12H2,(H,26,32)(H,27,31)
InChIKeyKYYXQHWBXBIHPH-UHFFFAOYSA-N
MW496.59 g/mol
LogP3.09
Rot. Bonds1

About 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione

10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (PubChem CID 90431143) has the molecular formula C24H28N6O4S and a molecular weight of 496.59 g/mol. Its IUPAC name is 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.

Molecular Properties

Compound Name10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
PubChem CID90431143
Molecular FormulaC24H28N6O4S
Molecular Weight496.59 g/mol
Exact Mass496.19
IUPAC Name10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione
SMILESO=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCCc2cc(ccn2)-c2nc1cs2
InChIInChI=1S/C24H28N6O4S/c31-22-20-15-35-24(28-20)16-4-8-25-17(13-16)3-1-9-33-10-2-7-26-23(32)21-19(27-22)14-30(29-21)18-5-11-34-12-6-18/h4,8,13-15,18H,1-3,5-7,9-12H2,(H,26,32)(H,27,31)
InChIKeyKYYXQHWBXBIHPH-UHFFFAOYSA-N
XLogP3.09
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The IUPAC name of 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione (CID 90431143) is 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione.
What is the SMILES notation for 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The canonical SMILES for 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is O=C1Nc2cn(C3CCOCC3)nc2C(=O)NCCCOCCCc2cc(ccn2)-c2nc1cs2.
What is the InChIKey of 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
The InChIKey is KYYXQHWBXBIHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4S/c31-22-20-15-35-24(28-20)16-4-8-25-17(13-16)3-1-9-33-10-2-7-26-23(32)21-19(27-22)14-30(29-21)18-5-11-34-12-6-18/h4,8,13-15,18H,1-3,5-7,9-12H2,(H,26,32)(H,27,31).
What are the key properties of 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione?
10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione has a molecular weight of 496.59 g/mol, XLogP of 3.09, 1 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(oxan-4-yl)-18-oxa-3-thia-7,10,11,14,23,27-hexazatetracyclo[20.3.1.12,5.08,12]heptacosa-1(26),2(27),4,8,11,22,24-heptaene-6,13-dione is sourced from PubChem (CID 90431143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).