6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride

C33H44ClN9O7 — CID 161496461

IUPAC6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)C12CCC(C(C)N)(CC1)CC2.Cl.Nc1c(Nc2cccc(CNC(=O)c3cc(C(=O)O)n4c(N)nc(N)c4n3)c2)c(=O)c1=O
InChIInChI=1S/C19H16N8O5.C13H23NO2.CH4.ClH/c20-11-12(14(29)13(11)28)24-8-3-1-2-7(4-8)6-23-17(30)9-5-10(18(31)32)27-16(25-9)15(21)26-19(27)22;1-3-16-11(15)13-7-4-12(5-8-13,6-9-13)10(2)14;;/h1-5,24H,6,20-21H2,(H2,22,26)(H,23,30)(H,31,32);10H,3-9,14H2,1-2H3;1H4;1H
InChIKeyXGPZUZCYEWPZCH-UHFFFAOYSA-N
MW714.22 g/mol
LogP2.74
Rot. Bonds9

About 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride

6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride (PubChem CID 161496461) has the molecular formula C33H44ClN9O7 and a molecular weight of 714.22 g/mol. Its IUPAC name is 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride.

Molecular Properties

Compound Name6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride
PubChem CID161496461
Molecular FormulaC33H44ClN9O7
Molecular Weight714.22 g/mol
Exact Mass713.31
IUPAC Name6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride
SMILESC.CCOC(=O)C12CCC(C(C)N)(CC1)CC2.Cl.Nc1c(Nc2cccc(CNC(=O)c3cc(C(=O)O)n4c(N)nc(N)c4n3)c2)c(=O)c1=O
InChIInChI=1S/C19H16N8O5.C13H23NO2.CH4.ClH/c20-11-12(14(29)13(11)28)24-8-3-1-2-7(4-8)6-23-17(30)9-5-10(18(31)32)27-16(25-9)15(21)26-19(27)22;1-3-16-11(15)13-7-4-12(5-8-13,6-9-13)10(2)14;;/h1-5,24H,6,20-21H2,(H2,22,26)(H,23,30)(H,31,32);10H,3-9,14H2,1-2H3;1H4;1H
InChIKeyXGPZUZCYEWPZCH-UHFFFAOYSA-N
XLogP2.74
TPSA273.14 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.22
LogP ≤ 52.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride?
The IUPAC name of 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride (CID 161496461) is 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride.
What is the SMILES notation for 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride?
The canonical SMILES for 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride is C.CCOC(=O)C12CCC(C(C)N)(CC1)CC2.Cl.Nc1c(Nc2cccc(CNC(=O)c3cc(C(=O)O)n4c(N)nc(N)c4n3)c2)c(=O)c1=O.
What is the InChIKey of 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride?
The InChIKey is XGPZUZCYEWPZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N8O5.C13H23NO2.CH4.ClH/c20-11-12(14(29)13(11)28)24-8-3-1-2-7(4-8)6-23-17(30)9-5-10(18(31)32)27-16(25-9)15(21)26-19(27)22;1-3-16-11(15)13-7-4-12(5-8-13,6-9-13)10(2)14;;/h1-5,24H,6,20-21H2,(H2,22,26)(H,23,30)(H,31,32);10H,3-9,14H2,1-2H3;1H4;1H.
What are the key properties of 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride?
6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride has a molecular weight of 714.22 g/mol, XLogP of 2.74, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diamino-2-[[3-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]phenyl]methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;ethyl 4-(1-aminoethyl)bicyclo[2.2.2]octane-1-carboxylate;methane;hydrochloride is sourced from PubChem (CID 161496461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).