4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C25H25N5O2S — CID 70250052

IUPAC4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4c([nH]3)C(c3cccs3)CC=C4)c12
InChIInChI=1S/C25H25N5O2S/c26-23-22-21(18-13-16-3-1-4-17(20(16)28-18)19-5-2-12-33-19)29-24(30(22)11-10-27-23)14-6-8-15(9-7-14)25(31)32/h1-3,5,10-15,17,28H,4,6-9H2,(H2,26,27)(H,31,32)
InChIKeyNJCOIQGNXWXQJM-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.28
Rot. Bonds4

About 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 70250052) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID70250052
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4c([nH]3)C(c3cccs3)CC=C4)c12
InChIInChI=1S/C25H25N5O2S/c26-23-22-21(18-13-16-3-1-4-17(20(16)28-18)19-5-2-12-33-19)29-24(30(22)11-10-27-23)14-6-8-15(9-7-14)25(31)32/h1-3,5,10-15,17,28H,4,6-9H2,(H2,26,27)(H,31,32)
InChIKeyNJCOIQGNXWXQJM-UHFFFAOYSA-N
XLogP5.28
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 70250052) is 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4c([nH]3)C(c3cccs3)CC=C4)c12.
What is the InChIKey of 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is NJCOIQGNXWXQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c26-23-22-21(18-13-16-3-1-4-17(20(16)28-18)19-5-2-12-33-19)29-24(30(22)11-10-27-23)14-6-8-15(9-7-14)25(31)32/h1-3,5,10-15,17,28H,4,6-9H2,(H2,26,27)(H,31,32).
What are the key properties of 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 459.58 g/mol, XLogP of 5.28, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(7-thiophen-2-yl-6,7-dihydro-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70250052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).