ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate

C27H31N3O6 — CID 86658227

IUPACethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2cccc(OC[C@@H](NC(=O)c3cccc4c3OCCO4)C(C)C)c2c1N
InChIInChI=1S/C27H31N3O6/c1-5-33-27(32)22-16(4)29-18-9-7-10-20(23(18)24(22)28)36-14-19(15(2)3)30-26(31)17-8-6-11-21-25(17)35-13-12-34-21/h6-11,15,19H,5,12-14H2,1-4H3,(H2,28,29)(H,30,31)/t19-/m1/s1
InChIKeyDGQUZRSTPAJCAM-LJQANCHMSA-N
MW493.56 g/mol
LogP3.91
Rot. Bonds8

About ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate

ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate (PubChem CID 86658227) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate
PubChem CID86658227
Molecular FormulaC27H31N3O6
Molecular Weight493.56 g/mol
Exact Mass493.22
IUPAC Nameethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate
SMILESCCOC(=O)c1c(C)nc2cccc(OC[C@@H](NC(=O)c3cccc4c3OCCO4)C(C)C)c2c1N
InChIInChI=1S/C27H31N3O6/c1-5-33-27(32)22-16(4)29-18-9-7-10-20(23(18)24(22)28)36-14-19(15(2)3)30-26(31)17-8-6-11-21-25(17)35-13-12-34-21/h6-11,15,19H,5,12-14H2,1-4H3,(H2,28,29)(H,30,31)/t19-/m1/s1
InChIKeyDGQUZRSTPAJCAM-LJQANCHMSA-N
XLogP3.91
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate (CID 86658227) is ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate is CCOC(=O)c1c(C)nc2cccc(OC[C@@H](NC(=O)c3cccc4c3OCCO4)C(C)C)c2c1N.
What is the InChIKey of ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate?
The InChIKey is DGQUZRSTPAJCAM-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-5-33-27(32)22-16(4)29-18-9-7-10-20(23(18)24(22)28)36-14-19(15(2)3)30-26(31)17-8-6-11-21-25(17)35-13-12-34-21/h6-11,15,19H,5,12-14H2,1-4H3,(H2,28,29)(H,30,31)/t19-/m1/s1.
What are the key properties of ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate?
ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate has a molecular weight of 493.56 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-5-[(2S)-2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-3-methylbutoxy]-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 86658227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).