2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride

C32H39ClFN7O7 — CID 157326242

IUPAC2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride
SMILESC.COC(=O)C12CCC(CN)(CC1)CC2.Cl.Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)O)n4cncc4n3)ccc2F)c(=O)c1=O
InChIInChI=1S/C20H15FN6O5.C11H19NO2.CH4.ClH/c21-11-2-1-9(3-10(11)6-24-16-15(22)17(28)18(16)29)5-25-19(30)12-4-13(20(31)32)27-8-23-7-14(27)26-12;1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11;;/h1-4,7-8,24H,5-6,22H2,(H,25,30)(H,31,32);2-8,12H2,1H3;1H4;1H
InChIKeyJJPCSQZRDZGLAO-UHFFFAOYSA-N
MW688.16 g/mol
LogP2.80
Rot. Bonds9

About 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride

2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride (PubChem CID 157326242) has the molecular formula C32H39ClFN7O7 and a molecular weight of 688.16 g/mol. Its IUPAC name is 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride
PubChem CID157326242
Molecular FormulaC32H39ClFN7O7
Molecular Weight688.16 g/mol
Exact Mass687.26
IUPAC Name2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride
SMILESC.COC(=O)C12CCC(CN)(CC1)CC2.Cl.Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)O)n4cncc4n3)ccc2F)c(=O)c1=O
InChIInChI=1S/C20H15FN6O5.C11H19NO2.CH4.ClH/c21-11-2-1-9(3-10(11)6-24-16-15(22)17(28)18(16)29)5-25-19(30)12-4-13(20(31)32)27-8-23-7-14(27)26-12;1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11;;/h1-4,7-8,24H,5-6,22H2,(H,25,30)(H,31,32);2-8,12H2,1H3;1H4;1H
InChIKeyJJPCSQZRDZGLAO-UHFFFAOYSA-N
XLogP2.80
TPSA221.10 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.16
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
The IUPAC name of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride (CID 157326242) is 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride.
What is the SMILES notation for 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
The canonical SMILES for 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride is C.COC(=O)C12CCC(CN)(CC1)CC2.Cl.Nc1c(NCc2cc(CNC(=O)c3cc(C(=O)O)n4cncc4n3)ccc2F)c(=O)c1=O.
What is the InChIKey of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
The InChIKey is JJPCSQZRDZGLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6O5.C11H19NO2.CH4.ClH/c21-11-2-1-9(3-10(11)6-24-16-15(22)17(28)18(16)29)5-25-19(30)12-4-13(20(31)32)27-8-23-7-14(27)26-12;1-14-9(13)11-5-2-10(8-12,3-6-11)4-7-11;;/h1-4,7-8,24H,5-6,22H2,(H,25,30)(H,31,32);2-8,12H2,1H3;1H4;1H.
What are the key properties of 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride?
2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride has a molecular weight of 688.16 g/mol, XLogP of 2.80, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;methane;methyl 4-(aminomethyl)bicyclo[2.2.2]octane-1-carboxylate;hydrochloride is sourced from PubChem (CID 157326242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).