propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C40H53FN6O3 — CID 126572215

IUPACpropan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc(F)ccc1CN1CCc2cc(-c3c(CN=[N+]=[N-])nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C40H53FN6O3/c1-25(2)49-38(48)37(50-39(5,6)7)34-27(4)44-33(22-43-45-42)35(36(34)47-18-15-40(8,9)16-19-47)29-10-11-31-24-46(17-14-28(31)21-29)23-30-12-13-32(41)20-26(30)3/h10-13,20-21,25,37H,14-19,22-24H2,1-9H3/t37-/m0/s1
InChIKeySBRGHUOYBGLURX-QNGWXLTQSA-N
MW684.90 g/mol
LogP9.31
Rot. Bonds10

About propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126572215) has the molecular formula C40H53FN6O3 and a molecular weight of 684.90 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126572215
Molecular FormulaC40H53FN6O3
Molecular Weight684.90 g/mol
Exact Mass684.42
IUPAC Namepropan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1cc(F)ccc1CN1CCc2cc(-c3c(CN=[N+]=[N-])nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)ccc2C1
InChIInChI=1S/C40H53FN6O3/c1-25(2)49-38(48)37(50-39(5,6)7)34-27(4)44-33(22-43-45-42)35(36(34)47-18-15-40(8,9)16-19-47)29-10-11-31-24-46(17-14-28(31)21-29)23-30-12-13-32(41)20-26(30)3/h10-13,20-21,25,37H,14-19,22-24H2,1-9H3/t37-/m0/s1
InChIKeySBRGHUOYBGLURX-QNGWXLTQSA-N
XLogP9.31
TPSA103.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.90
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126572215) is propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1cc(F)ccc1CN1CCc2cc(-c3c(CN=[N+]=[N-])nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c3N3CCC(C)(C)CC3)ccc2C1.
What is the InChIKey of propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is SBRGHUOYBGLURX-QNGWXLTQSA-N. The full InChI is InChI=1S/C40H53FN6O3/c1-25(2)49-38(48)37(50-39(5,6)7)34-27(4)44-33(22-43-45-42)35(36(34)47-18-15-40(8,9)16-19-47)29-10-11-31-24-46(17-14-28(31)21-29)23-30-12-13-32(41)20-26(30)3/h10-13,20-21,25,37H,14-19,22-24H2,1-9H3/t37-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 684.90 g/mol, XLogP of 9.31, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[6-(azidomethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126572215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).