3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide

C21H28N6O3 — CID 171680337

IUPAC3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)CC(=O)N1C[C@H]2CCN(C(=O)c3cnn4c(C)cc(C)nc34)CC[C@H]2C1
InChIInChI=1S/C21H28N6O3/c1-13-8-14(2)27-20(24-13)17(10-23-27)21(30)25-6-4-15-11-26(12-16(15)5-7-25)19(29)9-18(28)22-3/h8,10,15-16H,4-7,9,11-12H2,1-3H3,(H,22,28)/t15-,16+
InChIKeyJCRPJJAIMXXLIJ-IYBDPMFKSA-N
MW412.49 g/mol
LogP0.79
Rot. Bonds3

About 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide

3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide (PubChem CID 171680337) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide.

Molecular Properties

Compound Name3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide
PubChem CID171680337
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide
SMILESCNC(=O)CC(=O)N1C[C@H]2CCN(C(=O)c3cnn4c(C)cc(C)nc34)CC[C@H]2C1
InChIInChI=1S/C21H28N6O3/c1-13-8-14(2)27-20(24-13)17(10-23-27)21(30)25-6-4-15-11-26(12-16(15)5-7-25)19(29)9-18(28)22-3/h8,10,15-16H,4-7,9,11-12H2,1-3H3,(H,22,28)/t15-,16+
InChIKeyJCRPJJAIMXXLIJ-IYBDPMFKSA-N
XLogP0.79
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]ethanone
CID 51725471
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680164
(3,5-dimethylpiperidin-1-yl)-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 42952771
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-morpholin-4-ylmethanone
CID 17060260
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427136
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441921
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441922
N-(2-chlorophenyl)-2-[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]acetamide
CID 39624781
2-azaspiro[3.4]octan-2-yl-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 139010063
[4-(6-chloropyridazin-3-yl)piperazin-1-yl]-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 167772642
4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 34977953
N-[(3S,4R)-1-acetyl-4-cyclopropylpyrrolidin-3-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 133120307

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide?
The IUPAC name of 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide (CID 171680337) is 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide.
What is the SMILES notation for 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide?
The canonical SMILES for 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide is CNC(=O)CC(=O)N1C[C@H]2CCN(C(=O)c3cnn4c(C)cc(C)nc34)CC[C@H]2C1.
What is the InChIKey of 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide?
The InChIKey is JCRPJJAIMXXLIJ-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13-8-14(2)27-20(24-13)17(10-23-27)21(30)25-6-4-15-11-26(12-16(15)5-7-25)19(29)9-18(28)22-3/h8,10,15-16H,4-7,9,11-12H2,1-3H3,(H,22,28)/t15-,16+.
What are the key properties of 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide?
3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide has a molecular weight of 412.49 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,8aS)-6-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-N-methyl-3-oxopropanamide is sourced from PubChem (CID 171680337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).