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

C31H31N7O6 — CID 143346240

IUPACprop-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
SMILESC=CCOC(=O)C1=C(C)C2(C)CC[C@H](NC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4ncnn34)C2C=C1
InChIInChI=1S/C31H31N7O6/c1-5-12-43-28(41)19-7-8-20-21(10-11-31(20,3)17(19)2)35-27(40)24-14-22(36-29-33-16-34-38(24)29)26(39)32-15-18-6-9-25-23(13-18)37(4)30(42)44-25/h5-9,13-14,16,20-21H,1,10-12,15H2,2-4H3,(H,32,39)(H,35,40)/t20?,21-,31?/m0/s1
InChIKeyJKBSADYAXHQFMD-JCCPQXHGSA-N
MW597.63 g/mol
LogP2.63
Rot. Bonds8

About 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

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 (PubChem CID 143346240) has the molecular formula C31H31N7O6 and a molecular weight of 597.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameprop-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
PubChem CID143346240
Molecular FormulaC31H31N7O6
Molecular Weight597.63 g/mol
Exact Mass597.23
IUPAC Nameprop-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
SMILESC=CCOC(=O)C1=C(C)C2(C)CC[C@H](NC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4ncnn34)C2C=C1
InChIInChI=1S/C31H31N7O6/c1-5-12-43-28(41)19-7-8-20-21(10-11-31(20,3)17(19)2)35-27(40)24-14-22(36-29-33-16-34-38(24)29)26(39)32-15-18-6-9-25-23(13-18)37(4)30(42)44-25/h5-9,13-14,16,20-21H,1,10-12,15H2,2-4H3,(H,32,39)(H,35,40)/t20?,21-,31?/m0/s1
InChIKeyJKBSADYAXHQFMD-JCCPQXHGSA-N
XLogP2.63
TPSA162.72 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 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
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
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
7-N-(cyclopentylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462684
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-(cyclopropylmethyl)-3-fluoro-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462658
7-N-[(4-methyl-1-bicyclo[2.2.2]octanyl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462597
5-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carboxylic acid
CID 90908407
7-N-[(3S)-1-tert-butyl-2-oxopyrrolidin-3-yl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59462999
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-N-[(4-methylcuban-1-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 59460978
7-N-[(4-aminocuban-1-yl)methyl]-5-N-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-dicarboxamide
CID 70310769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C1=C(C)C2(C)CC[C@H](NC(=O)c3cc(C(=O)NCc4ccc5oc(=O)n(C)c5c4)nc4ncnn34)C2C=C1.
What is the InChIKey of 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?
The InChIKey is JKBSADYAXHQFMD-JCCPQXHGSA-N. The full InChI is InChI=1S/C31H31N7O6/c1-5-12-43-28(41)19-7-8-20-21(10-11-31(20,3)17(19)2)35-27(40)24-14-22(36-29-33-16-34-38(24)29)26(39)32-15-18-6-9-25-23(13-18)37(4)30(42)44-25/h5-9,13-14,16,20-21H,1,10-12,15H2,2-4H3,(H,32,39)(H,35,40)/t20?,21-,31?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 597.63 g/mol, XLogP of 2.63, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143346240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).