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

C36H41N3O6 — CID 22351417

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCC(CN(CC(O)c2ccc(-n4c(C)ccc4C)nc2)C(=O)OC(C)(C)C)O3)cc1
InChIInChI=1S/C36H41N3O6/c1-23-7-8-24(2)39(23)33-18-15-29(20-37-33)31(40)22-38(35(42)45-36(3,4)5)21-30-16-13-28-19-27(14-17-32(28)44-30)25-9-11-26(12-10-25)34(41)43-6/h7-12,14-15,17-20,30-31,40H,13,16,21-22H2,1-6H3
InChIKeyNUSSZEUTAJPDSN-UHFFFAOYSA-N
MW611.74 g/mol
LogP6.61
Rot. Bonds8

About 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

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 (PubChem CID 22351417) has the molecular formula C36H41N3O6 and a molecular weight of 611.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID22351417
Molecular FormulaC36H41N3O6
Molecular Weight611.74 g/mol
Exact Mass611.30
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(-c2ccc3c(c2)CCC(CN(CC(O)c2ccc(-n4c(C)ccc4C)nc2)C(=O)OC(C)(C)C)O3)cc1
InChIInChI=1S/C36H41N3O6/c1-23-7-8-24(2)39(23)33-18-15-29(20-37-33)31(40)22-38(35(42)45-36(3,4)5)21-30-16-13-28-19-27(14-17-32(28)44-30)25-9-11-26(12-10-25)34(41)43-6/h7-12,14-15,17-20,30-31,40H,13,16,21-22H2,1-6H3
InChIKeyNUSSZEUTAJPDSN-UHFFFAOYSA-N
XLogP6.61
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.74
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2ccc3c(c2)CCC(CN(CC(O)c2ccc(-n4c(C)ccc4C)nc2)C(=O)OC(C)(C)C)O3)cc1.
What is the InChIKey of 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?
The InChIKey is NUSSZEUTAJPDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O6/c1-23-7-8-24(2)39(23)33-18-15-29(20-37-33)31(40)22-38(35(42)45-36(3,4)5)21-30-16-13-28-19-27(14-17-32(28)44-30)25-9-11-26(12-10-25)34(41)43-6/h7-12,14-15,17-20,30-31,40H,13,16,21-22H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 611.74 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 22351417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).