methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate

C23H29N3O5 — CID 69231700

IUPACmethyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC(CN2Cc3ccccc3C2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25-19(14-26-12-16-7-5-6-8-17(16)13-26)15-30-20-9-18(10-24-11-20)21(27)29-4/h5-11,19H,12-15H2,1-4H3,(H,25,28)
InChIKeyHSMKQAUEZJGOOI-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.16
Rot. Bonds7

About methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate

methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate (PubChem CID 69231700) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate
PubChem CID69231700
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Namemethyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(OCC(CN2Cc3ccccc3C2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25-19(14-26-12-16-7-5-6-8-17(16)13-26)15-30-20-9-18(10-24-11-20)21(27)29-4/h5-11,19H,12-15H2,1-4H3,(H,25,28)
InChIKeyHSMKQAUEZJGOOI-UHFFFAOYSA-N
XLogP3.16
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-[(5-methyl-3-pyridinyl)oxy]-3-phenylpropan-2-yl]carbamate;ethane
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CID 57421820
tert-butyl N-cyclohexylcarbamate;methyl 5-methoxypyridine-3-carboxylate
CID 145268934
tert-butyl N-[4-(1,3-dihydroisoindol-2-yl)butan-2-yl]carbamate
CID 69227629
tert-butyl N-[1-(3,4-dihydro-1H-2,6-naphthyridin-2-yl)propan-2-yl]carbamate
CID 175178834
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
methyl (3S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141265028
tert-butyl N-[(2S)-1-(4-cyanophenoxy)-3-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)propan-2-yl]carbamate
CID 86588969
5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]pyridine-3-carboxylic acid
CID 167741543
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenoxypropanoate
CID 118862902
methyl 6-ethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate (CID 69231700) is methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate is COC(=O)c1cncc(OCC(CN2Cc3ccccc3C2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate?
The InChIKey is HSMKQAUEZJGOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-23(2,3)31-22(28)25-19(14-26-12-16-7-5-6-8-17(16)13-26)15-30-20-9-18(10-24-11-20)21(27)29-4/h5-11,19H,12-15H2,1-4H3,(H,25,28).
What are the key properties of methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate?
methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(1,3-dihydroisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyridine-3-carboxylate is sourced from PubChem (CID 69231700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).