3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid

C27H28N6O2S — CID 68900415

IUPAC3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid
SMILESCNC(=O)O.Nc1nccn2c(C3CCCCC3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12
InChIInChI=1S/C25H23N5S.C2H5NO2/c26-24-23-22(29-25(30(23)13-12-27-24)17-5-2-1-3-6-17)18-9-8-16-10-11-19(28-20(16)15-18)21-7-4-14-31-21;1-3-2(4)5/h4,7-15,17H,1-3,5-6H2,(H2,26,27);3H,1H3,(H,4,5)
InChIKeyBGLAAVSDXBKGMR-UHFFFAOYSA-N
MW500.63 g/mol
LogP6.19
Rot. Bonds3

About 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid

3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid (PubChem CID 68900415) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid
PubChem CID68900415
Molecular FormulaC27H28N6O2S
Molecular Weight500.63 g/mol
Exact Mass500.20
IUPAC Name3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid
SMILESCNC(=O)O.Nc1nccn2c(C3CCCCC3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12
InChIInChI=1S/C25H23N5S.C2H5NO2/c26-24-23-22(29-25(30(23)13-12-27-24)17-5-2-1-3-6-17)18-9-8-16-10-11-19(28-20(16)15-18)21-7-4-14-31-21;1-3-2(4)5/h4,7-15,17H,1-3,5-6H2,(H2,26,27);3H,1H3,(H,4,5)
InChIKeyBGLAAVSDXBKGMR-UHFFFAOYSA-N
XLogP6.19
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.63
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid?
The IUPAC name of 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid (CID 68900415) is 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid.
What is the SMILES notation for 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid?
The canonical SMILES for 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid is CNC(=O)O.Nc1nccn2c(C3CCCCC3)nc(-c3ccc4ccc(-c5cccs5)nc4c3)c12.
What is the InChIKey of 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid?
The InChIKey is BGLAAVSDXBKGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5S.C2H5NO2/c26-24-23-22(29-25(30(23)13-12-27-24)17-5-2-1-3-6-17)18-9-8-16-10-11-19(28-20(16)15-18)21-7-4-14-31-21;1-3-2(4)5/h4,7-15,17H,1-3,5-6H2,(H2,26,27);3H,1H3,(H,4,5).
What are the key properties of 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid?
3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid has a molecular weight of 500.63 g/mol, XLogP of 6.19, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-thiophen-2-ylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine;methylcarbamic acid is sourced from PubChem (CID 68900415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).