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

C32H36ClN7O7 — CID 159899646

IUPAC6-(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
SMILESC.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.CC1Oc2ccc(CN)cc2NC1=O.Cl
InChIInChI=1S/C21H19N5O5.C10H12N2O2.CH4.ClH/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;1-6-10(13)12-8-4-7(5-11)2-3-9(8)14-6;;/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);2-4,6H,5,11H2,1H3,(H,12,13);1H4;1H/t15-;;;/m0.../s1
InChIKeyPCXVAOSPQLMXMW-CFZZCFLMSA-N
MW666.14 g/mol
LogP3.81
Rot. Bonds7

About 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

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 (PubChem CID 159899646) has the molecular formula C32H36ClN7O7 and a molecular weight of 666.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID159899646
Molecular FormulaC32H36ClN7O7
Molecular Weight666.14 g/mol
Exact Mass665.24
IUPAC Name6-(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
SMILESC.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.CC1Oc2ccc(CN)cc2NC1=O.Cl
InChIInChI=1S/C21H19N5O5.C10H12N2O2.CH4.ClH/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;1-6-10(13)12-8-4-7(5-11)2-3-9(8)14-6;;/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);2-4,6H,5,11H2,1H3,(H,12,13);1H4;1H/t15-;;;/m0.../s1
InChIKeyPCXVAOSPQLMXMW-CFZZCFLMSA-N
XLogP3.81
TPSA200.13 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.14
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
prop-2-enyl (1S)-1-[[5-[[4-hydroxy-3-(propanoylamino)phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 143344237
prop-2-enyl (1S)-1-[[5-[[(1R)-2,3,3a,7a-tetrahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 89033258
prop-2-enyl (1S)-1-[[5-[[3-[(diaminomethylideneamino)methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 70320194
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
prop-2-enyl (1S)-1-[[5-[[3-[[[amino-(cyanoamino)methyl]amino]methyl]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 89126424
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
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59461920
methyl (1S)-1-[[7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 71173093

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CCOC(=O)c1ccc2c(c1C)CC[C@@H]2NC(=O)c1cc(C(=O)O)nc2ncnn12.CC1Oc2ccc(CN)cc2NC1=O.Cl.
What is the InChIKey of 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?
The InChIKey is PCXVAOSPQLMXMW-CFZZCFLMSA-N. The full InChI is InChI=1S/C21H19N5O5.C10H12N2O2.CH4.ClH/c1-3-8-31-20(30)13-4-5-14-12(11(13)2)6-7-15(14)24-18(27)17-9-16(19(28)29)25-21-22-10-23-26(17)21;1-6-10(13)12-8-4-7(5-11)2-3-9(8)14-6;;/h3-5,9-10,15H,1,6-8H2,2H3,(H,24,27)(H,28,29);2-4,6H,5,11H2,1H3,(H,12,13);1H4;1H/t15-;;;/m0.../s1.
What are the key properties of 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?
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 has a molecular weight of 666.14 g/mol, XLogP of 3.81, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159899646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).