methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate

C26H28ClN3O3 — CID 70222738

IUPACmethyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate
SMILESC=C([C@@H]1CCC[C@@H]1OCc1ccccc1)n1/c(=N/C)c(Cl)nc2cc(C(=O)OC)c(C)cc21
InChIInChI=1S/C26H28ClN3O3/c1-16-13-22-21(14-20(16)26(31)32-4)29-24(27)25(28-3)30(22)17(2)19-11-8-12-23(19)33-15-18-9-6-5-7-10-18/h5-7,9-10,13-14,19,23H,2,8,11-12,15H2,1,3-4H3/b28-25+/t19-,23-/m0/s1
InChIKeyUZNQPVPYXBPKEK-UVMGCRPZSA-N
MW465.98 g/mol
LogP5.17
Rot. Bonds6

About methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate

methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate (PubChem CID 70222738) has the molecular formula C26H28ClN3O3 and a molecular weight of 465.98 g/mol. Its IUPAC name is methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate
PubChem CID70222738
Molecular FormulaC26H28ClN3O3
Molecular Weight465.98 g/mol
Exact Mass465.18
IUPAC Namemethyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate
SMILESC=C([C@@H]1CCC[C@@H]1OCc1ccccc1)n1/c(=N/C)c(Cl)nc2cc(C(=O)OC)c(C)cc21
InChIInChI=1S/C26H28ClN3O3/c1-16-13-22-21(14-20(16)26(31)32-4)29-24(27)25(28-3)30(22)17(2)19-11-8-12-23(19)33-15-18-9-6-5-7-10-18/h5-7,9-10,13-14,19,23H,2,8,11-12,15H2,1,3-4H3/b28-25+/t19-,23-/m0/s1
InChIKeyUZNQPVPYXBPKEK-UVMGCRPZSA-N
XLogP5.17
TPSA65.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.98
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate?
The IUPAC name of methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate (CID 70222738) is methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate.
What is the SMILES notation for methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate?
The canonical SMILES for methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate is C=C([C@@H]1CCC[C@@H]1OCc1ccccc1)n1/c(=N/C)c(Cl)nc2cc(C(=O)OC)c(C)cc21.
What is the InChIKey of methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate?
The InChIKey is UZNQPVPYXBPKEK-UVMGCRPZSA-N. The full InChI is InChI=1S/C26H28ClN3O3/c1-16-13-22-21(14-20(16)26(31)32-4)29-24(27)25(28-3)30(22)17(2)19-11-8-12-23(19)33-15-18-9-6-5-7-10-18/h5-7,9-10,13-14,19,23H,2,8,11-12,15H2,1,3-4H3/b28-25+/t19-,23-/m0/s1.
What are the key properties of methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate?
methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate has a molecular weight of 465.98 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-7-methyl-2-methylimino-1-[1-[(1S,2S)-2-phenylmethoxycyclopentyl]ethenyl]quinoxaline-6-carboxylate is sourced from PubChem (CID 70222738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).