1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate

C22H24ClN3O5 — CID 146192424

IUPAC1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1N)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H24ClN3O5/c1-14(30-20(28)15-8-7-13-25-19(15)24)31-21(29)26(2)22(12-6-5-11-18(22)27)16-9-3-4-10-17(16)23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,24,25)/t14?,22-/m0/s1
InChIKeyQDVMENGGUXXTPA-JDMGRSRBSA-N
MW445.90 g/mol
LogP3.93
Rot. Bonds5

About 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate

1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate (PubChem CID 146192424) has the molecular formula C22H24ClN3O5 and a molecular weight of 445.90 g/mol. Its IUPAC name is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate.

Molecular Properties

Compound Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
PubChem CID146192424
Molecular FormulaC22H24ClN3O5
Molecular Weight445.90 g/mol
Exact Mass445.14
IUPAC Name1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate
SMILESCC(OC(=O)c1cccnc1N)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O
InChIInChI=1S/C22H24ClN3O5/c1-14(30-20(28)15-8-7-13-25-19(15)24)31-21(29)26(2)22(12-6-5-11-18(22)27)16-9-3-4-10-17(16)23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,24,25)/t14?,22-/m0/s1
InChIKeyQDVMENGGUXXTPA-JDMGRSRBSA-N
XLogP3.93
TPSA111.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate?
The IUPAC name of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate (CID 146192424) is 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate.
What is the SMILES notation for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate?
The canonical SMILES for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate is CC(OC(=O)c1cccnc1N)OC(=O)N(C)[C@]1(c2ccccc2Cl)CCCCC1=O.
What is the InChIKey of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate?
The InChIKey is QDVMENGGUXXTPA-JDMGRSRBSA-N. The full InChI is InChI=1S/C22H24ClN3O5/c1-14(30-20(28)15-8-7-13-25-19(15)24)31-21(29)26(2)22(12-6-5-11-18(22)27)16-9-3-4-10-17(16)23/h3-4,7-10,13-14H,5-6,11-12H2,1-2H3,(H2,24,25)/t14?,22-/m0/s1.
What are the key properties of 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate?
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate has a molecular weight of 445.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-aminopyridine-3-carboxylate is sourced from PubChem (CID 146192424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).