methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

C31H34N2O6 — CID 121407886

IUPACmethyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)nc(OCC6(C)COC6)nc5C)cccc43)ccc21
InChIInChI=1S/C31H34N2O6/c1-18-29(19(2)33-30(32-18)38-17-31(3)15-36-16-31)25-7-5-6-24-23(25)10-11-26(24)39-21-8-9-22-20(12-28(34)35-4)14-37-27(22)13-21/h5-9,13,20,26H,10-12,14-17H2,1-4H3/t20?,26-/m1/s1
InChIKeySUADWCWZEBKQDK-NBXNUCLWSA-N
MW530.62 g/mol
LogP5.28
Rot. Bonds8

About methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 121407886) has the molecular formula C31H34N2O6 and a molecular weight of 530.62 g/mol. Its IUPAC name is methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID121407886
Molecular FormulaC31H34N2O6
Molecular Weight530.62 g/mol
Exact Mass530.24
IUPAC Namemethyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)nc(OCC6(C)COC6)nc5C)cccc43)ccc21
InChIInChI=1S/C31H34N2O6/c1-18-29(19(2)33-30(32-18)38-17-31(3)15-36-16-31)25-7-5-6-24-23(25)10-11-26(24)39-21-8-9-22-20(12-28(34)35-4)14-37-27(22)13-21/h5-9,13,20,26H,10-12,14-17H2,1-4H3/t20?,26-/m1/s1
InChIKeySUADWCWZEBKQDK-NBXNUCLWSA-N
XLogP5.28
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 121407886) is methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)CC1COc2cc(O[C@@H]3CCc4c(-c5c(C)nc(OCC6(C)COC6)nc5C)cccc43)ccc21.
What is the InChIKey of methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is SUADWCWZEBKQDK-NBXNUCLWSA-N. The full InChI is InChI=1S/C31H34N2O6/c1-18-29(19(2)33-30(32-18)38-17-31(3)15-36-16-31)25-7-5-6-24-23(25)10-11-26(24)39-21-8-9-22-20(12-28(34)35-4)14-37-27(22)13-21/h5-9,13,20,26H,10-12,14-17H2,1-4H3/t20?,26-/m1/s1.
What are the key properties of methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 530.62 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[(1R)-4-[4,6-dimethyl-2-[(3-methyloxetan-3-yl)methoxy]pyrimidin-5-yl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 121407886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).