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

C32H36N6O5 — CID 143344966

IUPACprop-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
SMILESC=CCOC(=O)[C@H]1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc4oc(C)c(C)c4c3)nc3ncnn23)C1C
InChIInChI=1S/C32H36N6O5/c1-5-12-42-31(41)22-7-8-23-21(18(22)3)9-10-25(23)36-30(40)27-14-26(37-32-34-16-35-38(27)32)29(39)33-15-20-6-11-28-24(13-20)17(2)19(4)43-28/h5-6,11,13-14,16,18,21-23,25H,1,7-10,12,15H2,2-4H3,(H,33,39)(H,36,40)/t18?,21?,22-,23?,25-/m0/s1
InChIKeyHGNXMKCARBZWGC-FPUWYQDBSA-N
MW584.68 g/mol
LogP4.32
Rot. Bonds8

About 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

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 (PubChem CID 143344966) has the molecular formula C32H36N6O5 and a molecular weight of 584.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID143344966
Molecular FormulaC32H36N6O5
Molecular Weight584.68 g/mol
Exact Mass584.27
IUPAC Nameprop-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
SMILESC=CCOC(=O)[C@H]1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc4oc(C)c(C)c4c3)nc3ncnn23)C1C
InChIInChI=1S/C32H36N6O5/c1-5-12-42-31(41)22-7-8-23-21(18(22)3)9-10-25(23)36-30(40)27-14-26(37-32-34-16-35-38(27)32)29(39)33-15-20-6-11-28-24(13-20)17(2)19(4)43-28/h5-6,11,13-14,16,18,21-23,25H,1,7-10,12,15H2,2-4H3,(H,33,39)(H,36,40)/t18?,21?,22-,23?,25-/m0/s1
InChIKeyHGNXMKCARBZWGC-FPUWYQDBSA-N
XLogP4.32
TPSA140.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.68
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[[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-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462500
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
7-acetyl-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide;cyclopentanamine
CID 161155857
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
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-(pyrrolidin-3-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 71173091
7-N-[(1R)-1-cyclohexylethyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59463008

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)[C@H]1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)NCc3ccc4oc(C)c(C)c4c3)nc3ncnn23)C1C.
What is the InChIKey of 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?
The InChIKey is HGNXMKCARBZWGC-FPUWYQDBSA-N. The full InChI is InChI=1S/C32H36N6O5/c1-5-12-42-31(41)22-7-8-23-21(18(22)3)9-10-25(23)36-30(40)27-14-26(37-32-34-16-35-38(27)32)29(39)33-15-20-6-11-28-24(13-20)17(2)19(4)43-28/h5-6,11,13-14,16,18,21-23,25H,1,7-10,12,15H2,2-4H3,(H,33,39)(H,36,40)/t18?,21?,22-,23?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 584.68 g/mol, XLogP of 4.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143344966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).