13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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

C26H35N9O2S — CID 155721812

IUPAC13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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
SMILESCOc1cc(N2CCN(CCN(C)C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C26H35N9O2S/c1-17-28-22-24(36)32(4)20-16-27-26(30-23(20)33(5)25(22)38-17)29-19-8-7-18(15-21(19)37-6)35-13-11-34(12-14-35)10-9-31(2)3/h7-8,15-16H,9-14H2,1-6H3,(H,27,29,30)
InChIKeyKDGUXAIKJQKAGX-UHFFFAOYSA-N
MW537.69 g/mol
LogP3.04
Rot. Bonds7

About 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 155721812) has the molecular formula C26H35N9O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 CID155721812
Molecular FormulaC26H35N9O2S
Molecular Weight537.69 g/mol
Exact Mass537.26
IUPAC Name13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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
SMILESCOc1cc(N2CCN(CCN(C)C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIInChI=1S/C26H35N9O2S/c1-17-28-22-24(36)32(4)20-16-27-26(30-23(20)33(5)25(22)38-17)29-19-8-7-18(15-21(19)37-6)35-13-11-34(12-14-35)10-9-31(2)3/h7-8,15-16H,9-14H2,1-6H3,(H,27,29,30)
InChIKeyKDGUXAIKJQKAGX-UHFFFAOYSA-N
XLogP3.04
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 155721812) is 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 COc1cc(N2CCN(CCN(C)C)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C.
What is the InChIKey of 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 KDGUXAIKJQKAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2S/c1-17-28-22-24(36)32(4)20-16-27-26(30-23(20)33(5)25(22)38-17)29-19-8-7-18(15-21(19)37-6)35-13-11-34(12-14-35)10-9-31(2)3/h7-8,15-16H,9-14H2,1-6H3,(H,27,29,30).
What are the key properties of 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 537.69 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-methoxyanilino]-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 155721812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).