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

C27H26ClN7O8 — CID 161190350

IUPAC5-(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
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2[nH]c(=O)nc2n1.Cl.Cn1c(=O)oc2ccc(CN)cc21
InChIInChI=1S/C18H15N5O6.C9H10N2O2.ClH/c1-29-16(27)9-2-4-10-8(6-9)3-5-11(10)19-14(24)12-7-13(15(25)26)23-17(20-12)21-18(28)22-23;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h2,4,6-7,11H,3,5H2,1H3,(H,19,24)(H,22,28)(H,25,26);2-4H,5,10H2,1H3;1H/t11-;;/m0../s1
InChIKeyUIOFEQVNOPNQBG-IDMXKUIJSA-N
MW612.00 g/mol
LogP1.33
Rot. Bonds5

About 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

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 (PubChem CID 161190350) has the molecular formula C27H26ClN7O8 and a molecular weight of 612.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID161190350
Molecular FormulaC27H26ClN7O8
Molecular Weight612.00 g/mol
Exact Mass611.15
IUPAC Name5-(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
SMILESCOC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2[nH]c(=O)nc2n1.Cl.Cn1c(=O)oc2ccc(CN)cc21
InChIInChI=1S/C18H15N5O6.C9H10N2O2.ClH/c1-29-16(27)9-2-4-10-8(6-9)3-5-11(10)19-14(24)12-7-13(15(25)26)23-17(20-12)21-18(28)22-23;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h2,4,6-7,11H,3,5H2,1H3,(H,19,24)(H,22,28)(H,25,26);2-4H,5,10H2,1H3;1H/t11-;;/m0../s1
InChIKeyUIOFEQVNOPNQBG-IDMXKUIJSA-N
XLogP1.33
TPSA216.91 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.00
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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
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
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
6-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]-4-N-[(1S)-4-methyl-5-(2H-tetrazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
CID 11591773
5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90908407
methyl (1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 71123365
methyl (1S)-1-[[2-(benzenesulfonamido)-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686578
7-N-[(3S)-1-tert-butyl-2-oxopyrrolidin-3-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462999

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)CC[C@@H]2NC(=O)c1cc(C(=O)O)n2[nH]c(=O)nc2n1.Cl.Cn1c(=O)oc2ccc(CN)cc21.
What is the InChIKey of 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?
The InChIKey is UIOFEQVNOPNQBG-IDMXKUIJSA-N. The full InChI is InChI=1S/C18H15N5O6.C9H10N2O2.ClH/c1-29-16(27)9-2-4-10-8(6-9)3-5-11(10)19-14(24)12-7-13(15(25)26)23-17(20-12)21-18(28)22-23;1-11-7-4-6(5-10)2-3-8(7)13-9(11)12;/h2,4,6-7,11H,3,5H2,1H3,(H,19,24)(H,22,28)(H,25,26);2-4H,5,10H2,1H3;1H/t11-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 612.00 g/mol, XLogP of 1.33, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161190350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).