ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate

C31H36N6O3 — CID 146442913

IUPACethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1ccc2c(c1)CN(C[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O1)C2
InChIInChI=1S/C31H36N6O3/c1-3-39-31(38)29-15-33-11-12-37(29)25-8-6-23-17-35(18-24(23)13-25)19-26-20-36(16-21(2)40-26)28-9-7-22(14-32)30-27(28)5-4-10-34-30/h4-10,13,21,26,29,33H,3,11-12,15-20H2,1-2H3/t21-,26+,29?/m1/s1
InChIKeyBABRITOGYAHXSF-RPNHKFQASA-N
MW540.67 g/mol
LogP3.06
Rot. Bonds6

About ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate

ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate (PubChem CID 146442913) has the molecular formula C31H36N6O3 and a molecular weight of 540.67 g/mol. Its IUPAC name is ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate
PubChem CID146442913
Molecular FormulaC31H36N6O3
Molecular Weight540.67 g/mol
Exact Mass540.28
IUPAC Nameethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CNCCN1c1ccc2c(c1)CN(C[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O1)C2
InChIInChI=1S/C31H36N6O3/c1-3-39-31(38)29-15-33-11-12-37(29)25-8-6-23-17-35(18-24(23)13-25)19-26-20-36(16-21(2)40-26)28-9-7-22(14-32)30-27(28)5-4-10-34-30/h4-10,13,21,26,29,33H,3,11-12,15-20H2,1-2H3/t21-,26+,29?/m1/s1
InChIKeyBABRITOGYAHXSF-RPNHKFQASA-N
XLogP3.06
TPSA93.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate with MolForge

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Related Compounds

5-[(2R,6S)-2-methyl-6-[(3-piperazin-1-yl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146442931
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
5-[(2S,6R)-2-[(4-acetylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007242
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2R,6S)-2-methyl-6-[[8-(1,2,3,4-tetrahydroisoquinolin-6-yl)-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 146275872
5-[(2S,6R)-2-[[3-(4-acetylpiperazin-1-yl)azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006792
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2R,6R)-2-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118005811
5-[(2R,6S)-2-methyl-6-[[(3R)-3-methylpyrrolidin-1-yl]methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007164
5-[2-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 146275769
5-[(2R,6R)-2-[[4-(4-acetylpiperazin-1-yl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006372

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate?
The IUPAC name of ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate (CID 146442913) is ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate is CCOC(=O)C1CNCCN1c1ccc2c(c1)CN(C[C@H]1CN(c3ccc(C#N)c4ncccc34)C[C@@H](C)O1)C2.
What is the InChIKey of ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate?
The InChIKey is BABRITOGYAHXSF-RPNHKFQASA-N. The full InChI is InChI=1S/C31H36N6O3/c1-3-39-31(38)29-15-33-11-12-37(29)25-8-6-23-17-35(18-24(23)13-25)19-26-20-36(16-21(2)40-26)28-9-7-22(14-32)30-27(28)5-4-10-34-30/h4-10,13,21,26,29,33H,3,11-12,15-20H2,1-2H3/t21-,26+,29?/m1/s1.
What are the key properties of ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate?
ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate has a molecular weight of 540.67 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[(2S,6R)-4-(8-cyanoquinolin-5-yl)-6-methylmorpholin-2-yl]methyl]-1,3-dihydroisoindol-5-yl]piperazine-2-carboxylate is sourced from PubChem (CID 146442913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).