6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride

C32H35ClN6O7 — CID 161128451

IUPAC6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
SMILESC.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ccnn12.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20N4O5.C9H10N2O2.CH4.ClH/c1-3-10-31-22(30)14-4-5-15-13(12(14)2)6-7-16(15)25-20(27)18-11-17(21(28)29)24-19-8-9-23-26(18)19;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;;/h3-5,8-9,11,16H,1,6-7,10H2,2H3,(H,25,27)(H,28,29);1-3H,4-5,10H2,(H,11,12);1H4;1H/t16-;;;/m0.../s1
InChIKeyLQQZCIPJZFXYSI-OKUPDQQSSA-N
MW651.12 g/mol
LogP4.03
Rot. Bonds7

About 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride

6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride (PubChem CID 161128451) has the molecular formula C32H35ClN6O7 and a molecular weight of 651.12 g/mol. Its IUPAC name is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
PubChem CID161128451
Molecular FormulaC32H35ClN6O7
Molecular Weight651.12 g/mol
Exact Mass650.23
IUPAC Name6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
SMILESC.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ccnn12.Cl.NCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C22H20N4O5.C9H10N2O2.CH4.ClH/c1-3-10-31-22(30)14-4-5-15-13(12(14)2)6-7-16(15)25-20(27)18-11-17(21(28)29)24-19-8-9-23-26(18)19;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;;/h3-5,8-9,11,16H,1,6-7,10H2,2H3,(H,25,27)(H,28,29);1-3H,4-5,10H2,(H,11,12);1H4;1H/t16-;;;/m0.../s1
InChIKeyLQQZCIPJZFXYSI-OKUPDQQSSA-N
XLogP4.03
TPSA187.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.12
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride with MolForge

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Related Compounds

6-(aminomethyl)-2-methyl-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 159899646
2,3-dihydro-1-benzofuran-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride
CID 161396428
2-methyl-7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59461505
7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 59460630
1H-indol-5-ylmethanamine;7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 158610114
7-[[(1S)-4-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 56951103
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide;(1S)-4-methyl-1-[[5-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91444317
(1S)-4-methyl-1-[[3-oxo-5-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]oxadiazolo[4,3-a]pyrimidine-7-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 91433023
(1S)-1-(4-fluorophenyl)ethanamine;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 160569117
(1S)-1-[[5-[[3-(cyanoamino)-2H-1,4-benzoxazin-6-yl]methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 89076842
7-N-[(1S)-5-[hydroxy(prop-2-enoxy)methyl]-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 143342913
(1S)-1-[[5-[(3,5-difluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12001168

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The IUPAC name of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride (CID 161128451) is 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The canonical SMILES for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride is C.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ccnn12.Cl.NCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
The InChIKey is LQQZCIPJZFXYSI-OKUPDQQSSA-N. The full InChI is InChI=1S/C22H20N4O5.C9H10N2O2.CH4.ClH/c1-3-10-31-22(30)14-4-5-15-13(12(14)2)6-7-16(15)25-20(27)18-11-17(21(28)29)24-19-8-9-23-26(18)19;10-4-6-1-2-8-7(3-6)11-9(12)5-13-8;;/h3-5,8-9,11,16H,1,6-7,10H2,2H3,(H,25,27)(H,28,29);1-3H,4-5,10H2,(H,11,12);1H4;1H/t16-;;;/m0.../s1.
What are the key properties of 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride?
6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride has a molecular weight of 651.12 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4H-1,4-benzoxazin-3-one;methane;7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrazolo[1,5-a]pyrimidine-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 161128451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).