(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C16H22N4O5 — CID 135093569

IUPAC(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H22N4O5/c1-4-20-10(3)12(9(2)18-20)17-11(21)5-19-7-15(13(22)23)6-16(15,8-19)14(24)25/h4-8H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)/t15-,16+
InChIKeyQBDFNEFIPBMWLD-IYBDPMFKSA-N
MW350.38 g/mol
LogP0.32
Rot. Bonds6

About (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135093569) has the molecular formula C16H22N4O5 and a molecular weight of 350.38 g/mol. Its IUPAC name is (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135093569
Molecular FormulaC16H22N4O5
Molecular Weight350.38 g/mol
Exact Mass350.16
IUPAC Name(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C
InChIInChI=1S/C16H22N4O5/c1-4-20-10(3)12(9(2)18-20)17-11(21)5-19-7-15(13(22)23)6-16(15,8-19)14(24)25/h4-8H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)/t15-,16+
InChIKeyQBDFNEFIPBMWLD-IYBDPMFKSA-N
XLogP0.32
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135093569) is (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is CCn1nc(C)c(NC(=O)CN2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)c1C.
What is the InChIKey of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is QBDFNEFIPBMWLD-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H22N4O5/c1-4-20-10(3)12(9(2)18-20)17-11(21)5-19-7-15(13(22)23)6-16(15,8-19)14(24)25/h4-8H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)/t15-,16+.
What are the key properties of (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 350.38 g/mol, XLogP of 0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)amino]-2-oxoethyl]-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135093569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).