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

C25H23N5O2S — CID 59133077

IUPAC4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccsc5)c4[nH]3)c12
InChIInChI=1S/C25H23N5O2S/c26-23-22-21(19-12-16-2-1-3-18(20(16)28-19)17-8-11-33-13-17)29-24(30(22)10-9-27-23)14-4-6-15(7-5-14)25(31)32/h1-3,8-15,28H,4-7H2,(H2,26,27)(H,31,32)
InChIKeyIAKVTCJZKGXGQD-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.55
Rot. Bonds4

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

4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 59133077) has the molecular formula C25H23N5O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID59133077
Molecular FormulaC25H23N5O2S
Molecular Weight457.56 g/mol
Exact Mass457.16
IUPAC Name4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccsc5)c4[nH]3)c12
InChIInChI=1S/C25H23N5O2S/c26-23-22-21(19-12-16-2-1-3-18(20(16)28-19)17-8-11-33-13-17)29-24(30(22)10-9-27-23)14-4-6-15(7-5-14)25(31)32/h1-3,8-15,28H,4-7H2,(H2,26,27)(H,31,32)
InChIKeyIAKVTCJZKGXGQD-UHFFFAOYSA-N
XLogP5.55
TPSA109.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(7-thiophen-3-yl-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-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 59133077) is 4-[8-amino-1-(7-thiophen-3-yl-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-3-yl-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-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5ccsc5)c4[nH]3)c12.
What is the InChIKey of 4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is IAKVTCJZKGXGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2S/c26-23-22-21(19-12-16-2-1-3-18(20(16)28-19)17-8-11-33-13-17)29-24(30(22)10-9-27-23)14-4-6-15(7-5-14)25(31)32/h1-3,8-15,28H,4-7H2,(H2,26,27)(H,31,32).
What are the key properties of 4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-(7-thiophen-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 457.56 g/mol, XLogP of 5.55, 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-3-yl-1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59133077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).