N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide

C29H29ClN2O10 — CID 163019820

IUPACN-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC(C)C(N)=O)c2ccc3c(c2)OCO3)C(=O)CC1C
InChIInChI=1S/C29H29ClN2O10/c1-12-7-16(33)22(26(35)29(12)27(36)23-19(38-3)10-20(39-4)24(30)25(23)42-29)15(9-21(34)32-13(2)28(31)37)14-5-6-17-18(8-14)41-11-40-17/h5-6,8,10,12-13,15,35H,7,9,11H2,1-4H3,(H2,31,37)(H,32,34)
InChIKeyXYWFFYNOPTZWFM-UHFFFAOYSA-N
MW601.01 g/mol
LogP2.98
Rot. Bonds8

About N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide

N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide (PubChem CID 163019820) has the molecular formula C29H29ClN2O10 and a molecular weight of 601.01 g/mol. Its IUPAC name is N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
PubChem CID163019820
Molecular FormulaC29H29ClN2O10
Molecular Weight601.01 g/mol
Exact Mass600.15
IUPAC NameN-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC(C)C(N)=O)c2ccc3c(c2)OCO3)C(=O)CC1C
InChIInChI=1S/C29H29ClN2O10/c1-12-7-16(33)22(26(35)29(12)27(36)23-19(38-3)10-20(39-4)24(30)25(23)42-29)15(9-21(34)32-13(2)28(31)37)14-5-6-17-18(8-14)41-11-40-17/h5-6,8,10,12-13,15,35H,7,9,11H2,1-4H3,(H2,31,37)(H,32,34)
InChIKeyXYWFFYNOPTZWFM-UHFFFAOYSA-N
XLogP2.98
TPSA172.71 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.01
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide 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

methyl (3R)-3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]propanoate
CID 125429186
N-(2-acetamidoethyl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide
CID 163094169
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-nonylpropanamide
CID 135640573
3-(1,3-benzodioxol-5-yl)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 135640583
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(7-methoxy-1,3-benzodioxol-5-yl)propanoate
CID 125428254
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 125428754
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-N-[4-methylsulfanyl-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butan-2-yl]propanamide
CID 135640171
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(3-methoxypropyl)propanamide
CID 162902229
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-hydroxy-3-methoxyphenyl)-N-(2-sulfamoylethyl)propanamide
CID 162927247
methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate
CID 163121726
3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)-3-(4-methylsulfanylphenyl)-N-(2-sulfanylethyl)propanamide
CID 162899070

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?
The IUPAC name of N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide (CID 163019820) is N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide.
What is the SMILES notation for N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?
The canonical SMILES for N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(C(CC(=O)NC(C)C(N)=O)c2ccc3c(c2)OCO3)C(=O)CC1C.
What is the InChIKey of N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?
The InChIKey is XYWFFYNOPTZWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O10/c1-12-7-16(33)22(26(35)29(12)27(36)23-19(38-3)10-20(39-4)24(30)25(23)42-29)15(9-21(34)32-13(2)28(31)37)14-5-6-17-18(8-14)41-11-40-17/h5-6,8,10,12-13,15,35H,7,9,11H2,1-4H3,(H2,31,37)(H,32,34).
What are the key properties of N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide?
N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide has a molecular weight of 601.01 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopropan-2-yl)-3-(1,3-benzodioxol-5-yl)-3-(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)propanamide is sourced from PubChem (CID 163019820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).