6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one

C22H26N4O3S — CID 142184684

IUPAC6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
SMILESCOc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3SNc1ccc(OC)nc1
InChIInChI=1S/C22H26N4O3S/c1-28-16-7-8-17-14(12-16)10-11-25-21(17)18-4-3-5-19(22(25)27)26(18)30-24-15-6-9-20(29-2)23-13-15/h6-9,12-13,18-19,21,24H,3-5,10-11H2,1-2H3
InChIKeyAFRCJUXYWNOTRH-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.44
Rot. Bonds5

About 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one

6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one (PubChem CID 142184684) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one.

Molecular Properties

Compound Name6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
PubChem CID142184684
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one
SMILESCOc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3SNc1ccc(OC)nc1
InChIInChI=1S/C22H26N4O3S/c1-28-16-7-8-17-14(12-16)10-11-25-21(17)18-4-3-5-19(22(25)27)26(18)30-24-15-6-9-20(29-2)23-13-15/h6-9,12-13,18-19,21,24H,3-5,10-11H2,1-2H3
InChIKeyAFRCJUXYWNOTRH-UHFFFAOYSA-N
XLogP3.44
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
The IUPAC name of 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one (CID 142184684) is 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one.
What is the SMILES notation for 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
The canonical SMILES for 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one is COc1ccc2c(c1)CCN1C(=O)C3CCCC(C21)N3SNc1ccc(OC)nc1.
What is the InChIKey of 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
The InChIKey is AFRCJUXYWNOTRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-28-16-7-8-17-14(12-16)10-11-25-21(17)18-4-3-5-19(22(25)27)26(18)30-24-15-6-9-20(29-2)23-13-15/h6-9,12-13,18-19,21,24H,3-5,10-11H2,1-2H3.
What are the key properties of 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one?
6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one has a molecular weight of 426.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-17-[(6-methoxy-3-pyridinyl)amino]sulfanyl-11,17-diazatetracyclo[11.3.1.02,11.03,8]heptadeca-3(8),4,6-trien-12-one is sourced from PubChem (CID 142184684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).