methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C27H34N2O5 — CID 70825077

IUPACmethyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(N4CCC5(CC4)OCCO5)c3C)ccc21
InChIInChI=1S/C27H34N2O5/c1-18-4-5-20(19(2)26(18)29-10-8-27(9-11-29)33-12-13-34-27)16-28-22-6-7-23-21(14-25(30)31-3)17-32-24(23)15-22/h4-7,15,21,28H,8-14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyAJOXRHKSRAYCHW-OAQYLSRUSA-N
MW466.58 g/mol
LogP4.30
Rot. Bonds6

About methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 70825077) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID70825077
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Namemethyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(N4CCC5(CC4)OCCO5)c3C)ccc21
InChIInChI=1S/C27H34N2O5/c1-18-4-5-20(19(2)26(18)29-10-8-27(9-11-29)33-12-13-34-27)16-28-22-6-7-23-21(14-25(30)31-3)17-32-24(23)15-22/h4-7,15,21,28H,8-14,16-17H2,1-3H3/t21-/m1/s1
InChIKeyAJOXRHKSRAYCHW-OAQYLSRUSA-N
XLogP4.30
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 70825077) is methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(NCc3ccc(C)c(N4CCC5(CC4)OCCO5)c3C)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is AJOXRHKSRAYCHW-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-18-4-5-20(19(2)26(18)29-10-8-27(9-11-29)33-12-13-34-27)16-28-22-6-7-23-21(14-25(30)31-3)17-32-24(23)15-22/h4-7,15,21,28H,8-14,16-17H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 466.58 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,4-dimethylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 70825077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).