propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate

C38H42FN5O3 — CID 126587381

IUPACpropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2cccc(F)c24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C38H42FN5O3/c1-22(2)46-31(45)19-28-23(3)42-24(4)32(35(28)43-16-13-38(5,6)14-17-43)26-10-11-27-20-44(15-12-25(27)18-26)37-36-34(40-21-41-37)33-29(39)8-7-9-30(33)47-36/h7-11,18,21-22H,12-17,19-20H2,1-6H3
InChIKeyFLFWSFXCCOWHPQ-UHFFFAOYSA-N
MW635.78 g/mol
LogP7.88
Rot. Bonds6

About propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate

propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate (PubChem CID 126587381) has the molecular formula C38H42FN5O3 and a molecular weight of 635.78 g/mol. Its IUPAC name is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate
PubChem CID126587381
Molecular FormulaC38H42FN5O3
Molecular Weight635.78 g/mol
Exact Mass635.33
IUPAC Namepropan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate
SMILESCc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2cccc(F)c24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C
InChIInChI=1S/C38H42FN5O3/c1-22(2)46-31(45)19-28-23(3)42-24(4)32(35(28)43-16-13-38(5,6)14-17-43)26-10-11-27-20-44(15-12-25(27)18-26)37-36-34(40-21-41-37)33-29(39)8-7-9-30(33)47-36/h7-11,18,21-22H,12-17,19-20H2,1-6H3
InChIKeyFLFWSFXCCOWHPQ-UHFFFAOYSA-N
XLogP7.88
TPSA84.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.78
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate?
The IUPAC name of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate (CID 126587381) is propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate.
What is the SMILES notation for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate?
The canonical SMILES for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate is Cc1nc(C)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2cccc(F)c24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate?
The InChIKey is FLFWSFXCCOWHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN5O3/c1-22(2)46-31(45)19-28-23(3)42-24(4)32(35(28)43-16-13-38(5,6)14-17-43)26-10-11-27-20-44(15-12-25(27)18-26)37-36-34(40-21-41-37)33-29(39)8-7-9-30(33)47-36/h7-11,18,21-22H,12-17,19-20H2,1-6H3.
What are the key properties of propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate?
propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate has a molecular weight of 635.78 g/mol, XLogP of 7.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[2-(9-fluoro-[1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-2,6-dimethyl-3-pyridinyl]acetate is sourced from PubChem (CID 126587381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).