prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

C31H35N7O6 — CID 143343284

IUPACprop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)C1CCC2[C@@H](NC(=O)c3cc(C(=O)NCc4ccc5c(c4)N(C)C(=O)CO5)nc4ncnn34)CC[C@H]2[C@H]1C
InChIInChI=1S/C31H35N7O6/c1-4-11-43-30(42)20-6-7-21-19(17(20)2)8-9-22(21)35-29(41)25-13-23(36-31-33-16-34-38(25)31)28(40)32-14-18-5-10-26-24(12-18)37(3)27(39)15-44-26/h4-5,10,12-13,16-17,19-22H,1,6-9,11,14-15H2,2-3H3,(H,32,40)(H,35,41)/t17-,19+,20?,21?,22+/m1/s1
InChIKeyFARAKRWEUFIECO-FYWNSEOBSA-N
MW601.66 g/mol
LogP2.31
Rot. Bonds8

About prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate

prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (PubChem CID 143343284) has the molecular formula C31H35N7O6 and a molecular weight of 601.66 g/mol. Its IUPAC name is prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
PubChem CID143343284
Molecular FormulaC31H35N7O6
Molecular Weight601.66 g/mol
Exact Mass601.26
IUPAC Nameprop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
SMILESC=CCOC(=O)C1CCC2[C@@H](NC(=O)c3cc(C(=O)NCc4ccc5c(c4)N(C)C(=O)CO5)nc4ncnn34)CC[C@H]2[C@H]1C
InChIInChI=1S/C31H35N7O6/c1-4-11-43-30(42)20-6-7-21-19(17(20)2)8-9-22(21)35-29(41)25-13-23(36-31-33-16-34-38(25)31)28(40)32-14-18-5-10-26-24(12-18)37(3)27(39)15-44-26/h4-5,10,12-13,16-17,19-22H,1,6-9,11,14-15H2,2-3H3,(H,32,40)(H,35,41)/t17-,19+,20?,21?,22+/m1/s1
InChIKeyFARAKRWEUFIECO-FYWNSEOBSA-N
XLogP2.31
TPSA157.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.66
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate with MolForge

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Related Compounds

prop-2-enyl (1S,5S)-1-[[5-[(2,3-dimethyl-1-benzofuran-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate
CID 143344966
7-[[(1S)-4-methyl-5-prop-2-enoxycarbonyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl]carbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 143342172
prop-2-enyl (1S)-3a,4-dimethyl-1-[[5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-1,2,3,7a-tetrahydroindene-5-carboxylate
CID 143346240
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
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
prop-2-enyl (1S)-1-[[8-ethyl-7-[(4-fluorophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carbonyl]amino]-4-methylidene-1,2,3,3a,5,6,7,7a-octahydroindene-5-carboxylate
CID 143342346
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
5-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-7-N-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 91322133
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
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
phenyl N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]carbamate
CID 110783576

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The IUPAC name of prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate (CID 143343284) is prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate.
What is the SMILES notation for prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The canonical SMILES for prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is C=CCOC(=O)C1CCC2[C@@H](NC(=O)c3cc(C(=O)NCc4ccc5c(c4)N(C)C(=O)CO5)nc4ncnn34)CC[C@H]2[C@H]1C.
What is the InChIKey of prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
The InChIKey is FARAKRWEUFIECO-FYWNSEOBSA-N. The full InChI is InChI=1S/C31H35N7O6/c1-4-11-43-30(42)20-6-7-21-19(17(20)2)8-9-22(21)35-29(41)25-13-23(36-31-33-16-34-38(25)31)28(40)32-14-18-5-10-26-24(12-18)37(3)27(39)15-44-26/h4-5,10,12-13,16-17,19-22H,1,6-9,11,14-15H2,2-3H3,(H,32,40)(H,35,41)/t17-,19+,20?,21?,22+/m1/s1.
What are the key properties of prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate?
prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate has a molecular weight of 601.66 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,3aS,4R)-4-methyl-1-[[5-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5-carboxylate is sourced from PubChem (CID 143343284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).