ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H29N5O3 — CID 165423379

IUPACethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C21H29N5O3/c1-5-21(19(28)29-6-2)11-15-7-9-17(21)25(15)18(27)10-8-16-13(3)24-20-22-12-23-26(20)14(16)4/h12,15,17H,5-11H2,1-4H3/t15-,17+,21+/m1/s1
InChIKeyUDKWZTRECMVXBT-KUDFPVQQSA-N
MW399.50 g/mol
LogP2.40
Rot. Bonds6

About ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 165423379) has the molecular formula C21H29N5O3 and a molecular weight of 399.50 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID165423379
Molecular FormulaC21H29N5O3
Molecular Weight399.50 g/mol
Exact Mass399.23
IUPAC Nameethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)CCc1c(C)nc2ncnn2c1C
InChIInChI=1S/C21H29N5O3/c1-5-21(19(28)29-6-2)11-15-7-9-17(21)25(15)18(27)10-8-16-13(3)24-20-22-12-23-26(20)14(16)4/h12,15,17H,5-11H2,1-4H3/t15-,17+,21+/m1/s1
InChIKeyUDKWZTRECMVXBT-KUDFPVQQSA-N
XLogP2.40
TPSA89.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 165423379) is ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2C(=O)CCc1c(C)nc2ncnn2c1C.
What is the InChIKey of ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UDKWZTRECMVXBT-KUDFPVQQSA-N. The full InChI is InChI=1S/C21H29N5O3/c1-5-21(19(28)29-6-2)11-15-7-9-17(21)25(15)18(27)10-8-16-13(3)24-20-22-12-23-26(20)14(16)4/h12,15,17H,5-11H2,1-4H3/t15-,17+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 399.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-7-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 165423379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).