prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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

C29H32N8O5 — CID 143344784

IUPACprop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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)C1CCC2[C@@H](CC[C@@H]2NC(=O)c2cc(C(=O)CNCc3ccc4nonc4c3)nc3ncnn23)C1C
InChIInChI=1S/C29H32N8O5/c1-3-10-41-28(40)19-5-6-20-18(16(19)2)7-9-21(20)33-27(39)25-12-24(34-29-31-15-32-37(25)29)26(38)14-30-13-17-4-8-22-23(11-17)36-42-35-22/h3-4,8,11-12,15-16,18-21,30H,1,5-7,9-10,13-14H2,2H3,(H,33,39)/t16?,18-,19?,20?,21-/m0/s1
InChIKeyZLUVCCKKGACYCL-SATZSMTESA-N
MW572.63 g/mol
LogP2.53
Rot. Bonds10

About prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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 143344784) has the molecular formula C29H32N8O5 and a molecular weight of 572.63 g/mol. Its IUPAC name is prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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 CID143344784
Molecular FormulaC29H32N8O5
Molecular Weight572.63 g/mol
Exact Mass572.25
IUPAC Nameprop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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)C1CCC2[C@@H](CC[C@@H]2NC(=O)c2cc(C(=O)CNCc3ccc4nonc4c3)nc3ncnn23)C1C
InChIInChI=1S/C29H32N8O5/c1-3-10-41-28(40)19-5-6-20-18(16(19)2)7-9-21(20)33-27(39)25-12-24(34-29-31-15-32-37(25)29)26(38)14-30-13-17-4-8-22-23(11-17)36-42-35-22/h3-4,8,11-12,15-16,18-21,30H,1,5-7,9-10,13-14H2,2H3,(H,33,39)/t16?,18-,19?,20?,21-/m0/s1
InChIKeyZLUVCCKKGACYCL-SATZSMTESA-N
XLogP2.53
TPSA166.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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)-1-[[5-[(3,4-difluorophenyl)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 143342500
prop-2-enyl (1S,5S)-1-[[5-[[4-fluoro-3-(trifluoromethyl)phenyl]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 143342690
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;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 158740822
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2,2,2-trifluoroacetamide;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
CID 160424647
(1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 12000901
prop-2-enyl (1S)-1-[[5-[[3-[[amino-(cyanoamino)methylidene]amino]phenyl]methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59460726
prop-2-enyl (1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59462611
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzothiadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462763
7-N-[(1S)-5-acetyl-4-methyl-2,3-dihydro-1H-inden-1-yl]-5-N-(2,1,3-benzoxadiazol-5-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462865
prop-2-enyl (1S)-1-[[5-(2,1,3-benzothiadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 59462884
(1S)-1-[[5-(2,1,3-benzoxadiazol-5-ylmethylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59462901
prop-2-enyl (1S)-1-[[5-[(4-aminophenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 70317967

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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 143344784) is prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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)C1CCC2[C@@H](CC[C@@H]2NC(=O)c2cc(C(=O)CNCc3ccc4nonc4c3)nc3ncnn23)C1C.
What is the InChIKey of prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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 ZLUVCCKKGACYCL-SATZSMTESA-N. The full InChI is InChI=1S/C29H32N8O5/c1-3-10-41-28(40)19-5-6-20-18(16(19)2)7-9-21(20)33-27(39)25-12-24(34-29-31-15-32-37(25)29)26(38)14-30-13-17-4-8-22-23(11-17)36-42-35-22/h3-4,8,11-12,15-16,18-21,30H,1,5-7,9-10,13-14H2,2H3,(H,33,39)/t16?,18-,19?,20?,21-/m0/s1.
What are the key properties of prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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 572.63 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (1S,3aS)-1-[[5-[2-(2,1,3-benzoxadiazol-5-ylmethylamino)acetyl]-[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 143344784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).