ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate

C27H36N2O6 — CID 22888563

IUPACethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CN(CC(O)c1cccnc1)C(=O)OC(C)(C)C)O2
InChIInChI=1S/C27H36N2O6/c1-5-33-25(31)13-9-19-8-12-24-20(15-19)10-11-22(34-24)17-29(26(32)35-27(2,3)4)18-23(30)21-7-6-14-28-16-21/h6-8,12,14-16,22-23,30H,5,9-11,13,17-18H2,1-4H3
InChIKeyXGCQLDWOAMROHU-UHFFFAOYSA-N
MW484.59 g/mol
LogP4.24
Rot. Bonds9

About ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate

ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate (PubChem CID 22888563) has the molecular formula C27H36N2O6 and a molecular weight of 484.59 g/mol. Its IUPAC name is ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
PubChem CID22888563
Molecular FormulaC27H36N2O6
Molecular Weight484.59 g/mol
Exact Mass484.26
IUPAC Nameethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)CCC(CN(CC(O)c1cccnc1)C(=O)OC(C)(C)C)O2
InChIInChI=1S/C27H36N2O6/c1-5-33-25(31)13-9-19-8-12-24-20(15-19)10-11-22(34-24)17-29(26(32)35-27(2,3)4)18-23(30)21-7-6-14-28-16-21/h6-8,12,14-16,22-23,30H,5,9-11,13,17-18H2,1-4H3
InChIKeyXGCQLDWOAMROHU-UHFFFAOYSA-N
XLogP4.24
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.59
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate with MolForge

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Related Compounds

tert-butyl N-(2-hydroxy-2-pyridin-3-ylethyl)-N-[[6-[(4-propan-2-ylphenyl)sulfamoyl]-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 20798328
tert-butyl N-[[(2R)-6-[4-[2-(benzenesulfonyl)acetyl]phenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-N-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-pyridin-3-ylethyl]carbamate
CID 59118245
methyl 3-[(2R)-2-[[[(2R)-2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoate
CID 59118251
methyl 4-[2-[[[2-[6-(2,5-dimethylpyrrol-1-yl)-3-pyridinyl]-2-hydroxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoate
CID 22351417
tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
2-[2-cyclohexyloxy-4-[4-[2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]phenyl]acetic acid
CID 69102980
tert-butyl 2-[(2R)-2-(hydroxymethyl)-3,4-dihydro-2H-chromen-6-yl]acetate
CID 149039355
tert-butyl N-[2-[4-(2-chlorophenyl)phenyl]ethyl]-N-[(2R)-2-hydroxy-2-pyridin-3-ylethyl]carbamate
CID 151652416
tert-butyl N-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenoxypropyl]-N-[[(2R)-6-iodo-3,4-dihydro-2H-chromen-2-yl]methyl]carbamate
CID 86587739
ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 10854265
2-[[6-(4-methylphenyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-1-pyridin-3-ylethanol
CID 142182103
tert-butyl N-[2-[4-(4-formyl-3-phenoxyphenyl)phenyl]ethyl]-N-(2-hydroxy-2-pyridin-3-ylethyl)carbamate
CID 22171568

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The IUPAC name of ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate (CID 22888563) is ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The canonical SMILES for ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)CCC(CN(CC(O)c1cccnc1)C(=O)OC(C)(C)C)O2.
What is the InChIKey of ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
The InChIKey is XGCQLDWOAMROHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O6/c1-5-33-25(31)13-9-19-8-12-24-20(15-19)10-11-22(34-24)17-29(26(32)35-27(2,3)4)18-23(30)21-7-6-14-28-16-21/h6-8,12,14-16,22-23,30H,5,9-11,13,17-18H2,1-4H3.
What are the key properties of ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate?
ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate has a molecular weight of 484.59 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate is sourced from PubChem (CID 22888563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).