methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C29H33N3O4 — CID 70824971

IUPACmethyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(-c4ccc(N5CCOCC5)nc4)c3C)ccc21
InChIInChI=1S/C29H33N3O4/c1-19-4-5-21(16-30-24-7-8-25-23(14-28(33)34-3)18-36-26(25)15-24)20(2)29(19)22-6-9-27(31-17-22)32-10-12-35-13-11-32/h4-9,15,17,23,30H,10-14,16,18H2,1-3H3/t23-/m1/s1
InChIKeyWKNNBADUUOEYGD-HSZRJFAPSA-N
MW487.60 g/mol
LogP4.85
Rot. Bonds7

About methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 70824971) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID70824971
Molecular FormulaC29H33N3O4
Molecular Weight487.60 g/mol
Exact Mass487.25
IUPAC Namemethyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(-c4ccc(N5CCOCC5)nc4)c3C)ccc21
InChIInChI=1S/C29H33N3O4/c1-19-4-5-21(16-30-24-7-8-25-23(14-28(33)34-3)18-36-26(25)15-24)20(2)29(19)22-6-9-27(31-17-22)32-10-12-35-13-11-32/h4-9,15,17,23,30H,10-14,16,18H2,1-3H3/t23-/m1/s1
InChIKeyWKNNBADUUOEYGD-HSZRJFAPSA-N
XLogP4.85
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 70824971) is methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(-c4ccc(N5CCOCC5)nc4)c3C)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is WKNNBADUUOEYGD-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-19-4-5-21(16-30-24-7-8-25-23(14-28(33)34-3)18-36-26(25)15-24)20(2)29(19)22-6-9-27(31-17-22)32-10-12-35-13-11-32/h4-9,15,17,23,30H,10-14,16,18H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 487.60 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[2,4-dimethyl-3-(6-morpholin-4-yl-3-pyridinyl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 70824971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).