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

C30H41N9O2S — CID 155287208

IUPAC13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCCN1c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21
InChIInChI=1S/C30H41N9O2S/c1-6-11-39-27-24(36(4)28(40)26-29(39)42-20(2)32-26)19-31-30(34-27)33-23-8-7-22(18-25(23)41-5)37-12-9-21(10-13-37)38-16-14-35(3)15-17-38/h7-8,18-19,21H,6,9-17H2,1-5H3,(H,31,33,34)
InChIKeyDCJLOAZRXDFEQV-UHFFFAOYSA-N
MW591.79 g/mol
LogP4.35
Rot. Bonds7

About 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 155287208) has the molecular formula C30H41N9O2S and a molecular weight of 591.79 g/mol. Its IUPAC name is 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 CID155287208
Molecular FormulaC30H41N9O2S
Molecular Weight591.79 g/mol
Exact Mass591.31
IUPAC Name13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCCCN1c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21
InChIInChI=1S/C30H41N9O2S/c1-6-11-39-27-24(36(4)28(40)26-29(39)42-20(2)32-26)19-31-30(34-27)33-23-8-7-22(18-25(23)41-5)37-12-9-21(10-13-37)38-16-14-35(3)15-17-38/h7-8,18-19,21H,6,9-17H2,1-5H3,(H,31,33,34)
InChIKeyDCJLOAZRXDFEQV-UHFFFAOYSA-N
XLogP4.35
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.79
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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

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Frequently Asked Questions

What is the IUPAC name of 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 155287208) is 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 CCCN1c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)ncc2N(C)C(=O)c2nc(C)sc21.
What is the InChIKey of 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 DCJLOAZRXDFEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N9O2S/c1-6-11-39-27-24(36(4)28(40)26-29(39)42-20(2)32-26)19-31-30(34-27)33-23-8-7-22(18-25(23)41-5)37-12-9-21(10-13-37)38-16-14-35(3)15-17-38/h7-8,18-19,21H,6,9-17H2,1-5H3,(H,31,33,34).
What are the key properties of 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 591.79 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5,9-dimethyl-2-propyl-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 155287208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).