ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

C21H25ClN2O3 — CID 164689358

IUPACethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2Cc1cc(=O)c2cccc(Cl)c2[nH]1
InChIInChI=1S/C21H25ClN2O3/c1-3-21(20(26)27-4-2)11-14-8-9-18(21)24(14)12-13-10-17(25)15-6-5-7-16(22)19(15)23-13/h5-7,10,14,18H,3-4,8-9,11-12H2,1-2H3,(H,23,25)/t14-,18+,21+/m1/s1
InChIKeyNAGGGYZKQAXZDC-IBZMOEQTSA-N
MW388.90 g/mol
LogP3.88
Rot. Bonds5

About ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate

ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164689358) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID164689358
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Nameethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2Cc1cc(=O)c2cccc(Cl)c2[nH]1
InChIInChI=1S/C21H25ClN2O3/c1-3-21(20(26)27-4-2)11-14-8-9-18(21)24(14)12-13-10-17(25)15-6-5-7-16(22)19(15)23-13/h5-7,10,14,18H,3-4,8-9,11-12H2,1-2H3,(H,23,25)/t14-,18+,21+/m1/s1
InChIKeyNAGGGYZKQAXZDC-IBZMOEQTSA-N
XLogP3.88
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate (CID 164689358) is ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)[C@@]1(CC)C[C@H]2CC[C@@H]1N2Cc1cc(=O)c2cccc(Cl)c2[nH]1.
What is the InChIKey of ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NAGGGYZKQAXZDC-IBZMOEQTSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-21(20(26)27-4-2)11-14-8-9-18(21)24(14)12-13-10-17(25)15-6-5-7-16(22)19(15)23-13/h5-7,10,14,18H,3-4,8-9,11-12H2,1-2H3,(H,23,25)/t14-,18+,21+/m1/s1.
What are the key properties of ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate?
ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 388.90 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4R)-7-[(8-chloro-4-oxo-1H-quinolin-2-yl)methyl]-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164689358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).