(E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one

C27H27N5O3S — CID 70806974

IUPAC(E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one
SMILESCc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CCO)C4)ccc1OCc1ccccn1
InChIInChI=1S/C27H27N5O3S/c1-18-14-19(8-9-22(18)35-16-20-6-2-4-11-28-20)31-26-25-21-10-12-32(24(34)7-3-5-13-33)15-23(21)36-27(25)30-17-29-26/h2-4,6-9,11,14,17,33H,5,10,12-13,15-16H2,1H3,(H,29,30,31)/b7-3+
InChIKeySCPAHKXJFIUXKV-XVNBXDOJSA-N
MW501.61 g/mol
LogP4.54
Rot. Bonds8

About (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one

(E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one (PubChem CID 70806974) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one
PubChem CID70806974
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name(E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one
SMILESCc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CCO)C4)ccc1OCc1ccccn1
InChIInChI=1S/C27H27N5O3S/c1-18-14-19(8-9-22(18)35-16-20-6-2-4-11-28-20)31-26-25-21-10-12-32(24(34)7-3-5-13-33)15-23(21)36-27(25)30-17-29-26/h2-4,6-9,11,14,17,33H,5,10,12-13,15-16H2,1H3,(H,29,30,31)/b7-3+
InChIKeySCPAHKXJFIUXKV-XVNBXDOJSA-N
XLogP4.54
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one?
The IUPAC name of (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one (CID 70806974) is (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one.
What is the SMILES notation for (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one?
The canonical SMILES for (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one is Cc1cc(Nc2ncnc3sc4c(c23)CCN(C(=O)/C=C/CCO)C4)ccc1OCc1ccccn1.
What is the InChIKey of (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one?
The InChIKey is SCPAHKXJFIUXKV-XVNBXDOJSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-18-14-19(8-9-22(18)35-16-20-6-2-4-11-28-20)31-26-25-21-10-12-32(24(34)7-3-5-13-33)15-23(21)36-27(25)30-17-29-26/h2-4,6-9,11,14,17,33H,5,10,12-13,15-16H2,1H3,(H,29,30,31)/b7-3+.
What are the key properties of (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one?
(E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one has a molecular weight of 501.61 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-1-[3-[3-methyl-4-(pyridin-2-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]pent-2-en-1-one is sourced from PubChem (CID 70806974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).