13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C24H30N8O2S — CID 162515958

IUPAC13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C24H30N8O2S/c1-6-34-19-13-16(32-11-9-29(3)10-12-32)7-8-17(19)27-24-25-14-18-21(28-24)31(5)23-20(22(33)30(18)4)26-15(2)35-23/h7-8,13-14H,6,9-12H2,1-5H3,(H,25,27,28)
InChIKeyMVAKEFGUPSUTBR-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.49
Rot. Bonds5

About 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 162515958) has the molecular formula C24H30N8O2S and a molecular weight of 494.63 g/mol. Its IUPAC name is 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID162515958
Molecular FormulaC24H30N8O2S
Molecular Weight494.63 g/mol
Exact Mass494.22
IUPAC Name13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C24H30N8O2S/c1-6-34-19-13-16(32-11-9-29(3)10-12-32)7-8-17(19)27-24-25-14-18-21(28-24)31(5)23-20(22(33)30(18)4)26-15(2)35-23/h7-8,13-14H,6,9-12H2,1-5H3,(H,25,27,28)
InChIKeyMVAKEFGUPSUTBR-UHFFFAOYSA-N
XLogP3.49
TPSA89.96 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 162515958) is 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is MVAKEFGUPSUTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2S/c1-6-34-19-13-16(32-11-9-29(3)10-12-32)7-8-17(19)27-24-25-14-18-21(28-24)31(5)23-20(22(33)30(18)4)26-15(2)35-23/h7-8,13-14H,6,9-12H2,1-5H3,(H,25,27,28).
What are the key properties of 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 494.63 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 162515958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).