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

C30H31ClN6O2S — CID 59586989

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

(E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one (PubChem CID 59586989) has the molecular formula C30H31ClN6O2S and a molecular weight of 575.14 g/mol. Its IUPAC name is (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one
• PubChem CID: 59586989
• Molecular Formula: C30H31ClN6O2S
• Molecular Weight: 575.14 g/mol
• Exact Mass: 574.19
• IUPAC Name: (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one
• SMILES: O=C(/C=C/CCN1CCCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)C1
• InChI: InChI=1S/C30H31ClN6O2S/c31-24-16-22(8-9-25(24)39-19-21-6-5-11-32-17-21)35-29-28-23-10-15-37(18-26(23)40-30(28)34-20-33-29)27(38)7-1-2-12-36-13-3-4-14-36/h1,5-9,11,16-17,20H,2-4,10,12-15,18-19H2,(H,33,34,35)/b7-1+
• InChIKey: WAJVVIWVHAQSLC-LREOWRDNSA-N
• XLogP: 5.99
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.14
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one (CID 59586989) is (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one is O=C(/C=C/CCN1CCCC1)N1CCc2c(sc3ncnc(Nc4ccc(OCc5cccnc5)c(Cl)c4)c23)C1.

What is the InChIKey of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one?

The InChIKey is WAJVVIWVHAQSLC-LREOWRDNSA-N. The full InChI is InChI=1S/C30H31ClN6O2S/c31-24-16-22(8-9-25(24)39-19-21-6-5-11-32-17-21)35-29-28-23-10-15-37(18-26(23)40-30(28)34-20-33-29)27(38)7-1-2-12-36-13-3-4-14-36/h1,5-9,11,16-17,20H,2-4,10,12-15,18-19H2,(H,33,34,35)/b7-1+.

What are the key properties of (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one?

(E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one has a molecular weight of 575.14 g/mol, XLogP of 5.99, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-chloro-4-(pyridin-3-ylmethoxy)anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]-5-pyrrolidin-1-ylpent-2-en-1-one is sourced from PubChem (CID 59586989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).