31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione

C30H36N6O2S — CID 102346475

IUPAC31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione
SMILESCN1CCN2CCSCCN(CC1)Cc1cccc(c1)NC(=O)c1cccc(n1)C(=O)Nc1cccc(c1)C2
InChIInChI=1S/C30H36N6O2S/c1-34-11-13-35-15-17-39-18-16-36(14-12-34)22-24-6-3-8-26(20-24)32-30(38)28-10-4-9-27(33-28)29(37)31-25-7-2-5-23(19-25)21-35/h2-10,19-20H,11-18,21-22H2,1H3,(H,31,37)(H,32,38)
InChIKeyJHVJICXIOQJVRA-UHFFFAOYSA-N
MW544.73 g/mol
LogP3.88
Rot. Bonds

About 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione

31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione (PubChem CID 102346475) has the molecular formula C30H36N6O2S and a molecular weight of 544.73 g/mol. Its IUPAC name is 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione.

Molecular Properties

Compound Name31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione
PubChem CID102346475
Molecular FormulaC30H36N6O2S
Molecular Weight544.73 g/mol
Exact Mass544.26
IUPAC Name31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione
SMILESCN1CCN2CCSCCN(CC1)Cc1cccc(c1)NC(=O)c1cccc(n1)C(=O)Nc1cccc(c1)C2
InChIInChI=1S/C30H36N6O2S/c1-34-11-13-35-15-17-39-18-16-36(14-12-34)22-24-6-3-8-26(20-24)32-30(38)28-10-4-9-27(33-28)29(37)31-25-7-2-5-23(19-25)21-35/h2-10,19-20H,11-18,21-22H2,1H3,(H,31,37)(H,32,38)
InChIKeyJHVJICXIOQJVRA-UHFFFAOYSA-N
XLogP3.88
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.73
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione?
The IUPAC name of 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione (CID 102346475) is 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione.
What is the SMILES notation for 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione?
The canonical SMILES for 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione is CN1CCN2CCSCCN(CC1)Cc1cccc(c1)NC(=O)c1cccc(n1)C(=O)Nc1cccc(c1)C2.
What is the InChIKey of 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione?
The InChIKey is JHVJICXIOQJVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2S/c1-34-11-13-35-15-17-39-18-16-36(14-12-34)22-24-6-3-8-26(20-24)32-30(38)28-10-4-9-27(33-28)29(37)31-25-7-2-5-23(19-25)21-35/h2-10,19-20H,11-18,21-22H2,1H3,(H,31,37)(H,32,38).
What are the key properties of 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione?
31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione has a molecular weight of 544.73 g/mol, XLogP of 3.88, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 31-methyl-26-thia-1,8,16,23,31,35-hexazapentacyclo[21.5.5.13,7.110,14.117,21]hexatriaconta-3(36),4,6,10(35),11,13,17,19,21(34)-nonaene-9,15-dione is sourced from PubChem (CID 102346475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).