10-methyl-17-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

C20H22N6O3S — CID 90431264

IUPAC10-methyl-17-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
SMILESCn1cc2c(n1)C(=O)NCCOCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C20H22N6O3S/c1-26-11-15-17(25-26)19(28)22-7-9-29-8-3-2-4-14-10-13(5-6-21-14)20-24-16(12-30-20)18(27)23-15/h5-6,10-12H,2-4,7-9H2,1H3,(H,22,28)(H,23,27)
InChIKeySVLPGPNBZCHENB-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.27
Rot. Bonds

About 10-methyl-17-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-methyl-17-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 90431264) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 10-methyl-17-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-methyl-17-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 CID90431264
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name10-methyl-17-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
SMILESCn1cc2c(n1)C(=O)NCCOCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2
InChIInChI=1S/C20H22N6O3S/c1-26-11-15-17(25-26)19(28)22-7-9-29-8-3-2-4-14-10-13(5-6-21-14)20-24-16(12-30-20)18(27)23-15/h5-6,10-12H,2-4,7-9H2,1H3,(H,22,28)(H,23,27)
InChIKeySVLPGPNBZCHENB-UHFFFAOYSA-N
XLogP2.27
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 10-methyl-17-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-methyl-17-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-methyl-17-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 90431264) is 10-methyl-17-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-methyl-17-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-methyl-17-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 Cn1cc2c(n1)C(=O)NCCOCCCCc1cc(ccn1)-c1nc(cs1)C(=O)N2.
What is the InChIKey of 10-methyl-17-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 SVLPGPNBZCHENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-26-11-15-17(25-26)19(28)22-7-9-29-8-3-2-4-14-10-13(5-6-21-14)20-24-16(12-30-20)18(27)23-15/h5-6,10-12H,2-4,7-9H2,1H3,(H,22,28)(H,23,27).
What are the key properties of 10-methyl-17-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-methyl-17-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 426.50 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-17-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 90431264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).