(2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate

C46H58N6O4 — CID 135212027

IUPAC(2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate
SMILESCc1nc(CN2CCC(C)(C)CC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OCC(C)(C)O
InChIInChI=1S/C46H58N6O4/c1-30-35(25-38(53)55-28-46(6,7)54)41(51-22-17-45(4,5)18-23-51)39(36(49-30)27-50-20-15-44(2,3)16-21-50)32-12-13-33-26-52(19-14-31(33)24-32)43-42-40(47-29-48-43)34-10-8-9-11-37(34)56-42/h8-13,24,29,54H,14-23,25-28H2,1-7H3
InChIKeyIEIKDXDMCVZVEE-UHFFFAOYSA-N
MW759.01 g/mol
LogP8.41
Rot. Bonds9

About (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate

(2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate (PubChem CID 135212027) has the molecular formula C46H58N6O4 and a molecular weight of 759.01 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate
PubChem CID135212027
Molecular FormulaC46H58N6O4
Molecular Weight759.01 g/mol
Exact Mass758.45
IUPAC Name(2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate
SMILESCc1nc(CN2CCC(C)(C)CC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OCC(C)(C)O
InChIInChI=1S/C46H58N6O4/c1-30-35(25-38(53)55-28-46(6,7)54)41(51-22-17-45(4,5)18-23-51)39(36(49-30)27-50-20-15-44(2,3)16-21-50)32-12-13-33-26-52(19-14-31(33)24-32)43-42-40(47-29-48-43)34-10-8-9-11-37(34)56-42/h8-13,24,29,54H,14-23,25-28H2,1-7H3
InChIKeyIEIKDXDMCVZVEE-UHFFFAOYSA-N
XLogP8.41
TPSA108.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.01
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate?
The IUPAC name of (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate (CID 135212027) is (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate is Cc1nc(CN2CCC(C)(C)CC2)c(-c2ccc3c(c2)CCN(c2ncnc4c2oc2ccccc24)C3)c(N2CCC(C)(C)CC2)c1CC(=O)OCC(C)(C)O.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate?
The InChIKey is IEIKDXDMCVZVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58N6O4/c1-30-35(25-38(53)55-28-46(6,7)54)41(51-22-17-45(4,5)18-23-51)39(36(49-30)27-50-20-15-44(2,3)16-21-50)32-12-13-33-26-52(19-14-31(33)24-32)43-42-40(47-29-48-43)34-10-8-9-11-37(34)56-42/h8-13,24,29,54H,14-23,25-28H2,1-7H3.
What are the key properties of (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate?
(2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate has a molecular weight of 759.01 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 2-[5-[2-([1]benzofuro[3,2-d]pyrimidin-4-yl)-3,4-dihydro-1H-isoquinolin-6-yl]-4-(4,4-dimethylpiperidin-1-yl)-6-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methyl-3-pyridinyl]acetate is sourced from PubChem (CID 135212027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).