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

C29H39N9O2S — CID 162515959

IUPAC9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21
InChIInChI=1S/C29H39N9O2S/c1-6-38-23-18-30-29(33-26(23)35(4)28-25(27(38)39)31-19(2)41-28)32-22-8-7-21(17-24(22)40-5)36-11-9-20(10-12-36)37-15-13-34(3)14-16-37/h7-8,17-18,20H,6,9-16H2,1-5H3,(H,30,32,33)
InChIKeyUUKNKSZOSSEFRO-UHFFFAOYSA-N
MW577.76 g/mol
LogP3.96
Rot. Bonds6

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

9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 162515959) has the molecular formula C29H39N9O2S and a molecular weight of 577.76 g/mol. Its IUPAC name is 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 Name9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 CID162515959
Molecular FormulaC29H39N9O2S
Molecular Weight577.76 g/mol
Exact Mass577.29
IUPAC Name9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21
InChIInChI=1S/C29H39N9O2S/c1-6-38-23-18-30-29(33-26(23)35(4)28-25(27(38)39)31-19(2)41-28)32-22-8-7-21(17-24(22)40-5)36-11-9-20(10-12-36)37-15-13-34(3)14-16-37/h7-8,17-18,20H,6,9-16H2,1-5H3,(H,30,32,33)
InChIKeyUUKNKSZOSSEFRO-UHFFFAOYSA-N
XLogP3.96
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.76
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 162515959) is 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 CCN1C(=O)c2nc(C)sc2N(C)c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc21.
What is the InChIKey of 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 UUKNKSZOSSEFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N9O2S/c1-6-38-23-18-30-29(33-26(23)35(4)28-25(27(38)39)31-19(2)41-28)32-22-8-7-21(17-24(22)40-5)36-11-9-20(10-12-36)37-15-13-34(3)14-16-37/h7-8,17-18,20H,6,9-16H2,1-5H3,(H,30,32,33).
What are the key properties of 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 577.76 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-2,5-dimethyl-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 162515959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).