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

C21H25N5O5 — CID 143342172

IUPAC7-[[(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
SMILESC=CCOC(=O)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)O)nc3ncnn23)C1C
InChIInChI=1S/C21H25N5O5/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/h3,9-15H,1,4-8H2,2H3,(H,24,27)(H,28,29)/t11?,12?,13?,14?,15-/m0/s1
InChIKeyWSZUQROMUIDIRO-MWHZVNNOSA-N
MW427.46 g/mol
LogP1.72
Rot. Bonds6

About 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

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 (PubChem CID 143342172) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[(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
PubChem CID143342172
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name7-[[(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
SMILESC=CCOC(=O)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)O)nc3ncnn23)C1C
InChIInChI=1S/C21H25N5O5/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/h3,9-15H,1,4-8H2,2H3,(H,24,27)(H,28,29)/t11?,12?,13?,14?,15-/m0/s1
InChIKeyWSZUQROMUIDIRO-MWHZVNNOSA-N
XLogP1.72
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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
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
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
(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
7-[[(1S)-3-[5-[(1R)-1-aminoethyl]-2-fluorophenyl]-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 143342471
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
N-[(1S,2R)-2-aminocyclobutyl]-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 56906980
7-(methylamino)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 115019267
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOC(=O)C1CCC2C(CC[C@@H]2NC(=O)c2cc(C(=O)O)nc3ncnn23)C1C.
What is the InChIKey of 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?
The InChIKey is WSZUQROMUIDIRO-MWHZVNNOSA-N. The full InChI is InChI=1S/C21H25N5O5/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/h3,9-15H,1,4-8H2,2H3,(H,24,27)(H,28,29)/t11?,12?,13?,14?,15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 427.46 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143342172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).