ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

C24H28N2O4 — CID 164688822

IUPACethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccn(CC)c(=O)c1
InChIInChI=1S/C24H28N2O4/c1-3-25-13-12-18(14-21(25)27)22(28)26-19-10-11-20(26)24(16-19,23(29)30-4-2)15-17-8-6-5-7-9-17/h5-9,12-14,19-20H,3-4,10-11,15-16H2,1-2H3/t19-,20+,24+/m1/s1
InChIKeyUVHQYALRTPTXPN-NMMYMHLASA-N
MW408.50 g/mol
LogP3.04
Rot. Bonds6

About ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164688822) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164688822
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nameethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccn(CC)c(=O)c1
InChIInChI=1S/C24H28N2O4/c1-3-25-13-12-18(14-21(25)27)22(28)26-19-10-11-20(26)24(16-19,23(29)30-4-2)15-17-8-6-5-7-9-17/h5-9,12-14,19-20H,3-4,10-11,15-16H2,1-2H3/t19-,20+,24+/m1/s1
InChIKeyUVHQYALRTPTXPN-NMMYMHLASA-N
XLogP3.04
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164688822) is ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2C(=O)c1ccn(CC)c(=O)c1.
What is the InChIKey of ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is UVHQYALRTPTXPN-NMMYMHLASA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-25-13-12-18(14-21(25)27)22(28)26-19-10-11-20(26)24(16-19,23(29)30-4-2)15-17-8-6-5-7-9-17/h5-9,12-14,19-20H,3-4,10-11,15-16H2,1-2H3/t19-,20+,24+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-2-benzyl-7-(1-ethyl-2-oxopyridine-4-carbonyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164688822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).