3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid

C39H45N9O4S — CID 121376206

IUPAC3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
InChIInChI=1S/C39H45N9O4S/c1-24-26(14-42-48(24)22-38-17-36(2)16-37(3,18-38)20-39(19-36,21-38)52-13-10-40)25-8-9-30(44-31(25)34(50)51)46-11-12-47-23-41-32(28(47)15-46)33(49)45-35-43-27-6-4-5-7-29(27)53-35/h4-9,14,23H,10-13,15-22,40H2,1-3H3,(H,50,51)(H,43,45,49)
InChIKeyMNGYFRIGFMBRTO-UHFFFAOYSA-N
MW735.92 g/mol
LogP6.12
Rot. Bonds10

About 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid

3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid (PubChem CID 121376206) has the molecular formula C39H45N9O4S and a molecular weight of 735.92 g/mol. Its IUPAC name is 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
PubChem CID121376206
Molecular FormulaC39H45N9O4S
Molecular Weight735.92 g/mol
Exact Mass735.33
IUPAC Name3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid
SMILESCc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2
InChIInChI=1S/C39H45N9O4S/c1-24-26(14-42-48(24)22-38-17-36(2)16-37(3,18-38)20-39(19-36,21-38)52-13-10-40)25-8-9-30(44-31(25)34(50)51)46-11-12-47-23-41-32(28(47)15-46)33(49)45-35-43-27-6-4-5-7-29(27)53-35/h4-9,14,23H,10-13,15-22,40H2,1-3H3,(H,50,51)(H,43,45,49)
InChIKeyMNGYFRIGFMBRTO-UHFFFAOYSA-N
XLogP6.12
TPSA166.31 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.92
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid (CID 121376206) is 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid is Cc1c(-c2ccc(N3CCn4cnc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3(C)CC(C)(C1)CC(OCCN)(C3)C2.
What is the InChIKey of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is MNGYFRIGFMBRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N9O4S/c1-24-26(14-42-48(24)22-38-17-36(2)16-37(3,18-38)20-39(19-36,21-38)52-13-10-40)25-8-9-30(44-31(25)34(50)51)46-11-12-47-23-41-32(28(47)15-46)33(49)45-35-43-27-6-4-5-7-29(27)53-35/h4-9,14,23H,10-13,15-22,40H2,1-3H3,(H,50,51)(H,43,45,49).
What are the key properties of 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid?
3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 735.92 g/mol, XLogP of 6.12, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-(2-aminoethoxy)-5,7-dimethyl-1-adamantyl]methyl]-5-methylpyrazol-4-yl]-6-[1-(1,3-benzothiazol-2-ylcarbamoyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 121376206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).