N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide

C22H27N5O5 — CID 40975189

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H27N5O5/c1-4-26(12-15-13-31-16-8-5-6-9-17(16)32-15)18(28)10-7-11-27-14-23-20-19(27)21(29)25(3)22(30)24(20)2/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyZHZCISXXTGNCHM-HNNXBMFYSA-N
MW441.49 g/mol
LogP0.90
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide (PubChem CID 40975189) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide
PubChem CID40975189
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide
SMILESCCN(C[C@H]1COc2ccccc2O1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H27N5O5/c1-4-26(12-15-13-31-16-8-5-6-9-17(16)32-15)18(28)10-7-11-27-14-23-20-19(27)21(29)25(3)22(30)24(20)2/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3/t15-/m0/s1
InChIKeyZHZCISXXTGNCHM-HNNXBMFYSA-N
XLogP0.90
TPSA100.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methylacetamide
CID 40730819
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(2S)-4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-N-methylpropanamide
CID 41283047
7-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 4827896
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-phenoxypropanamide
CID 112791984
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-[(2-methylphenyl)methyl]butanamide
CID 51158178
3-benzyl-7-butyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)purine-2,6-dione
CID 17434795
6-acetamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylhexanamide
CID 112791921
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-ethylacetamide
CID 8565140
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethyl-N-(4-fluorophenyl)butanamide
CID 51198655
2-anilino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylacetamide
CID 119683221
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 55526023

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide (CID 40975189) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide is CCN(C[C@H]1COc2ccccc2O1)C(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide?
The InChIKey is ZHZCISXXTGNCHM-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N5O5/c1-4-26(12-15-13-31-16-8-5-6-9-17(16)32-15)18(28)10-7-11-27-14-23-20-19(27)21(29)25(3)22(30)24(20)2/h5-6,8-9,14-15H,4,7,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide has a molecular weight of 441.49 g/mol, XLogP of 0.90, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-ethylbutanamide is sourced from PubChem (CID 40975189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).