8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

C19H19N5OS — CID 47037389

IUPAC8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc2c(c1)CCCN2Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C19H19N5OS/c1-12-5-6-14-13(10-12)4-3-8-23(14)11-16-20-21-19-22(2)18(25)17-15(24(16)19)7-9-26-17/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyAXJPRYSGTBOYQX-UHFFFAOYSA-N
MW365.46 g/mol
LogP2.90
Rot. Bonds2

About 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one

8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (PubChem CID 47037389) has the molecular formula C19H19N5OS and a molecular weight of 365.46 g/mol. Its IUPAC name is 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.

Molecular Properties

Compound Name8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
PubChem CID47037389
Molecular FormulaC19H19N5OS
Molecular Weight365.46 g/mol
Exact Mass365.13
IUPAC Name8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
SMILESCc1ccc2c(c1)CCCN2Cc1nnc2n(C)c(=O)c3sccc3n12
InChIInChI=1S/C19H19N5OS/c1-12-5-6-14-13(10-12)4-3-8-23(14)11-16-20-21-19-22(2)18(25)17-15(24(16)19)7-9-26-17/h5-7,9-10H,3-4,8,11H2,1-2H3
InChIKeyAXJPRYSGTBOYQX-UHFFFAOYSA-N
XLogP2.90
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The IUPAC name of 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one (CID 47037389) is 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one.
What is the SMILES notation for 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The canonical SMILES for 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is Cc1ccc2c(c1)CCCN2Cc1nnc2n(C)c(=O)c3sccc3n12.
What is the InChIKey of 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
The InChIKey is AXJPRYSGTBOYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5OS/c1-12-5-6-14-13(10-12)4-3-8-23(14)11-16-20-21-19-22(2)18(25)17-15(24(16)19)7-9-26-17/h5-7,9-10H,3-4,8,11H2,1-2H3.
What are the key properties of 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one?
8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one has a molecular weight of 365.46 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-12-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one is sourced from PubChem (CID 47037389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).