4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

C30H30N8O2S — CID 66877490

IUPAC4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESO=C(C=CCN1CCOCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)C1
InChIInChI=1S/C30H30N8O2S/c39-27(5-3-10-36-12-14-40-15-13-36)37-11-8-24-26(19-37)41-30-28(24)29(32-20-33-30)35-22-6-7-25-21(16-22)17-34-38(25)18-23-4-1-2-9-31-23/h1-7,9,16-17,20H,8,10-15,18-19H2,(H,32,33,35)
InChIKeyAOYPOHZXFAIVCB-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.00
Rot. Bonds7

About 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one

4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (PubChem CID 66877490) has the molecular formula C30H30N8O2S and a molecular weight of 566.69 g/mol. Its IUPAC name is 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.

Molecular Properties

Compound Name4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
PubChem CID66877490
Molecular FormulaC30H30N8O2S
Molecular Weight566.69 g/mol
Exact Mass566.22
IUPAC Name4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
SMILESO=C(C=CCN1CCOCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)C1
InChIInChI=1S/C30H30N8O2S/c39-27(5-3-10-36-12-14-40-15-13-36)37-11-8-24-26(19-37)41-30-28(24)29(32-20-33-30)35-22-6-7-25-21(16-22)17-34-38(25)18-23-4-1-2-9-31-23/h1-7,9,16-17,20H,8,10-15,18-19H2,(H,32,33,35)
InChIKeyAOYPOHZXFAIVCB-UHFFFAOYSA-N
XLogP4.00
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The IUPAC name of 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one (CID 66877490) is 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one.
What is the SMILES notation for 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The canonical SMILES for 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is O=C(C=CCN1CCOCC1)N1CCc2c(sc3ncnc(Nc4ccc5c(cnn5Cc5ccccn5)c4)c23)C1.
What is the InChIKey of 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
The InChIKey is AOYPOHZXFAIVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2S/c39-27(5-3-10-36-12-14-40-15-13-36)37-11-8-24-26(19-37)41-30-28(24)29(32-20-33-30)35-22-6-7-25-21(16-22)17-34-38(25)18-23-4-1-2-9-31-23/h1-7,9,16-17,20H,8,10-15,18-19H2,(H,32,33,35).
What are the key properties of 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one?
4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one has a molecular weight of 566.69 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-1-[3-[[1-(pyridin-2-ylmethyl)indazol-5-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one is sourced from PubChem (CID 66877490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).