13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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

C22H25N7O2S — CID 155287645

IUPAC13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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
SMILESCOc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3C)CN(C)CC2
InChIInChI=1S/C22H25N7O2S/c1-12-24-18-20(30)28(3)16-10-23-22(26-19(16)29(4)21(18)32-12)25-15-8-14-11-27(2)7-6-13(14)9-17(15)31-5/h8-10H,6-7,11H2,1-5H3,(H,23,25,26)
InChIKeyYEIYMDXGPHGJPS-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.34
Rot. Bonds3

About 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 155287645) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 CID155287645
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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
SMILESCOc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3C)CN(C)CC2
InChIInChI=1S/C22H25N7O2S/c1-12-24-18-20(30)28(3)16-10-23-22(26-19(16)29(4)21(18)32-12)25-15-8-14-11-27(2)7-6-13(14)9-17(15)31-5/h8-10H,6-7,11H2,1-5H3,(H,23,25,26)
InChIKeyYEIYMDXGPHGJPS-UHFFFAOYSA-N
XLogP3.34
TPSA86.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 155287645) is 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 COc1cc2c(cc1Nc1ncc3c(n1)N(C)c1sc(C)nc1C(=O)N3C)CN(C)CC2.
What is the InChIKey of 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 YEIYMDXGPHGJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c1-12-24-18-20(30)28(3)16-10-23-22(26-19(16)29(4)21(18)32-12)25-15-8-14-11-27(2)7-6-13(14)9-17(15)31-5/h8-10H,6-7,11H2,1-5H3,(H,23,25,26).
What are the key properties of 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 451.56 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-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 155287645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).