5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride

C28H29ClN8O7 — CID 161261435

IUPAC5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2c(N)nc(N)c2n1.Cl.Cn1c(=O)oc2ccc(CN)cc21
InChIInChI=1S/C19H18N6O5.C9H10N2O2.ClH/c1-30-18(29)9-2-4-10-8(6-9)3-5-11(10)23-16(26)12-7-13(17(27)28)25-15(22-12)14(20)24-19(25)21;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h2,4,6-7,11H,3,5,20H2,1H3,(H2,21,24)(H,23,26)(H,27,28);2-4H,5,10H2,1H3;1H/t11-;;/m0../s1
InChIKeyVSAJROGSDHWPBG-IDMXKUIJSA-N
MW625.04 g/mol
LogP1.81
Rot. Bonds5

About 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride

5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 161261435) has the molecular formula C28H29ClN8O7 and a molecular weight of 625.04 g/mol. Its IUPAC name is 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
PubChem CID161261435
Molecular FormulaC28H29ClN8O7
Molecular Weight625.04 g/mol
Exact Mass624.18
IUPAC Name5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2c(N)nc(N)c2n1.Cl.Cn1c(=O)oc2ccc(CN)cc21
InChIInChI=1S/C19H18N6O5.C9H10N2O2.ClH/c1-30-18(29)9-2-4-10-8(6-9)3-5-11(10)23-16(26)12-7-13(17(27)28)25-15(22-12)14(20)24-19(25)21;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h2,4,6-7,11H,3,5,20H2,1H3,(H2,21,24)(H,23,26)(H,27,28);2-4H,5,10H2,1H3;1H/t11-;;/m0../s1
InChIKeyVSAJROGSDHWPBG-IDMXKUIJSA-N
XLogP1.81
TPSA236.09 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.04
LogP ≤ 51.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 161190350
5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-4-methoxycarbonylimidazo[1,5-a]pyrimidine-2-carboxylic acid
CID 159489674
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride
CID 158253893
3-amino-4-[7-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]cyclobut-3-ene-1,2-dione;3-hydroxy-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 161444725
3-amino-4-[[5-(aminomethyl)-2-fluorophenyl]methylamino]cyclobut-3-ene-1,2-dione;3-carbamoyl-5-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 162242906
6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylic acid;6-methoxycarbonylpyrimidine-4-carboxylic acid;methyl 6-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
CID 157286195
3-amino-5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90973986
8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 91477009
3-amino-7-methoxycarbonylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;5-[(chloroamino)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 159125084
methyl (1S)-1-[(7-amino-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidine-4-carbonyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 143345113
methyl 4-[[2-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)acetyl]amino]benzoate
CID 110774208
5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90908407

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride (CID 161261435) is 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2c(N)nc(N)c2n1.Cl.Cn1c(=O)oc2ccc(CN)cc21.
What is the InChIKey of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride?
The InChIKey is VSAJROGSDHWPBG-IDMXKUIJSA-N. The full InChI is InChI=1S/C19H18N6O5.C9H10N2O2.ClH/c1-30-18(29)9-2-4-10-8(6-9)3-5-11(10)23-16(26)12-7-13(17(27)28)25-15(22-12)14(20)24-19(25)21;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h2,4,6-7,11H,3,5,20H2,1H3,(H2,21,24)(H,23,26)(H,27,28);2-4H,5,10H2,1H3;1H/t11-;;/m0../s1.
What are the key properties of 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride?
5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 625.04 g/mol, XLogP of 1.81, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-3-methyl-1,3-benzoxazol-2-one;6,8-diamino-2-[[(1S)-5-methoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 161261435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).