propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C42H50FN5O4 — CID 126572677

IUPACpropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccc(F)cc13)C2
InChIInChI=1S/C42H50FN5O4/c1-24(2)50-40(49)37(52-41(5,6)7)34-26(4)46-25(3)33(36(34)47-18-15-42(8,9)16-19-47)28-10-11-29-22-48(17-14-27(29)20-28)39-38-35(44-23-45-39)31-21-30(43)12-13-32(31)51-38/h10-13,20-21,23-24,37H,14-19,22H2,1-9H3/t37-/m0/s1
InChIKeyUZTZKRGUGGCADR-QNGWXLTQSA-N
MW707.89 g/mol
LogP9.19
Rot. Bonds7

About propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate

propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 126572677) has the molecular formula C42H50FN5O4 and a molecular weight of 707.89 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID126572677
Molecular FormulaC42H50FN5O4
Molecular Weight707.89 g/mol
Exact Mass707.38
IUPAC Namepropan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccc(F)cc13)C2
InChIInChI=1S/C42H50FN5O4/c1-24(2)50-40(49)37(52-41(5,6)7)34-26(4)46-25(3)33(36(34)47-18-15-42(8,9)16-19-47)28-10-11-29-22-48(17-14-27(29)20-28)39-38-35(44-23-45-39)31-21-30(43)12-13-32(31)51-38/h10-13,20-21,23-24,37H,14-19,22H2,1-9H3/t37-/m0/s1
InChIKeyUZTZKRGUGGCADR-QNGWXLTQSA-N
XLogP9.19
TPSA93.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.89
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 126572677) is propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)OC(C)C)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1ncnc3c1oc1ccc(F)cc13)C2.
What is the InChIKey of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is UZTZKRGUGGCADR-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H50FN5O4/c1-24(2)50-40(49)37(52-41(5,6)7)34-26(4)46-25(3)33(36(34)47-18-15-42(8,9)16-19-47)28-10-11-29-22-48(17-14-27(29)20-28)39-38-35(44-23-45-39)31-21-30(43)12-13-32(31)51-38/h10-13,20-21,23-24,37H,14-19,22H2,1-9H3/t37-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate?
propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 707.89 g/mol, XLogP of 9.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(8-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 126572677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).