6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid

C27H29N7O7 — CID 158486446

IUPAC6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESC.COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3nncc3n2)cc1.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15N5O5.C9H10N2O2.CH4/c1-9(10-3-5-11(6-4-10)17(26)27-2)19-15(23)12-7-13(16(24)25)22-14(20-12)8-18-21-22;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h3-9H,1-2H3,(H,19,23)(H,24,25);1-3H,4-5,10H2,(H,11,12);1H4/t9-;;/m1../s1
InChIKeyHIDRGDVEMPEMGA-KLQYNRQASA-N
MW563.57 g/mol
LogP2.21
Rot. Bonds6

About 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid (PubChem CID 158486446) has the molecular formula C27H29N7O7 and a molecular weight of 563.57 g/mol. Its IUPAC name is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
PubChem CID158486446
Molecular FormulaC27H29N7O7
Molecular Weight563.57 g/mol
Exact Mass563.21
IUPAC Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
SMILESC.COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3nncc3n2)cc1.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H15N5O5.C9H10N2O2.CH4/c1-9(10-3-5-11(6-4-10)17(26)27-2)19-15(23)12-7-13(16(24)25)22-14(20-12)8-18-21-22;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h3-9H,1-2H3,(H,19,23)(H,24,25);1-3H,4-5,10H2,(H,11,12);1H4/t9-;;/m1../s1
InChIKeyHIDRGDVEMPEMGA-KLQYNRQASA-N
XLogP2.21
TPSA200.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid with MolForge

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Related Compounds

5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90945579
7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461132
(4-fluoro-3-methylphenyl)methanamine;methane;2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]-6-oxo-7H-imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 159345378
5-[(4-methoxycarbonylphenyl)methylcarbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 70320563
7-N-[(1S)-1-(4-acetylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460762
3-amino-4-[[3-(aminomethyl)phenyl]methylamino]cyclobut-3-ene-1,2-dione;5-[[(1S)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid;hydrochloride
CID 158240307
2-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
CID 90919438
3-fluoro-7-N-[(1S)-1-(4-methylphenyl)ethyl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462030
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
2-methyl-4-[(1S)-1-[[6-[[2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetyl]amino]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 71123375
3-carbamoyl-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 91177965
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid (CID 158486446) is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid is C.COC(=O)c1ccc([C@@H](C)NC(=O)c2cc(C(=O)O)n3nncc3n2)cc1.NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
The InChIKey is HIDRGDVEMPEMGA-KLQYNRQASA-N. The full InChI is InChI=1S/C17H15N5O5.C9H10N2O2.CH4/c1-9(10-3-5-11(6-4-10)17(26)27-2)19-15(23)12-7-13(16(24)25)22-14(20-12)8-18-21-22;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;/h3-9H,1-2H3,(H,19,23)(H,24,25);1-3H,4-5,10H2,(H,11,12);1H4/t9-;;/m1../s1.
What are the key properties of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid?
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid has a molecular weight of 563.57 g/mol, XLogP of 2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;5-[[(1R)-1-(4-methoxycarbonylphenyl)ethyl]carbamoyl]triazolo[1,5-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 158486446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).