ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate

C30H35N3O8 — CID 3936054

IUPACethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccc(OC)c(OC)c3)Cc3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C30H35N3O8/c1-4-38-30(35)33-13-11-32(12-14-33)29(34)26-10-7-23(41-26)19-31(17-21-5-8-24(36-2)27(15-21)37-3)18-22-6-9-25-28(16-22)40-20-39-25/h5-10,15-16H,4,11-14,17-20H2,1-3H3
InChIKeyJKCPDCHRCFYRJG-UHFFFAOYSA-N
MW565.62 g/mol
LogP4.14
Rot. Bonds10

About ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate (PubChem CID 3936054) has the molecular formula C30H35N3O8 and a molecular weight of 565.62 g/mol. Its IUPAC name is ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
PubChem CID3936054
Molecular FormulaC30H35N3O8
Molecular Weight565.62 g/mol
Exact Mass565.24
IUPAC Nameethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccc(OC)c(OC)c3)Cc3ccc4c(c3)OCO4)o2)CC1
InChIInChI=1S/C30H35N3O8/c1-4-38-30(35)33-13-11-32(12-14-33)29(34)26-10-7-23(41-26)19-31(17-21-5-8-24(36-2)27(15-21)37-3)18-22-6-9-25-28(16-22)40-20-39-25/h5-10,15-16H,4,11-14,17-20H2,1-3H3
InChIKeyJKCPDCHRCFYRJG-UHFFFAOYSA-N
XLogP4.14
TPSA103.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42753188
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039
5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 4686967
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3376338
5-[[1,3-benzodioxol-5-ylmethyl-[(4-chlorophenyl)methyl]amino]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylfuran-2-carboxamide
CID 42753179
[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 5180717
ethyl 4-[5-(methoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 78833666
ethyl 1-[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 46043649
[5-[[1,3-benzodioxol-5-ylmethyl(2-morpholin-4-ylethyl)amino]methyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42851016
ethyl 4-[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42750698
ethyl 4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808927
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate (CID 3936054) is ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccc(OC)c(OC)c3)Cc3ccc4c(c3)OCO4)o2)CC1.
What is the InChIKey of ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is JKCPDCHRCFYRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O8/c1-4-38-30(35)33-13-11-32(12-14-33)29(34)26-10-7-23(41-26)19-31(17-21-5-8-24(36-2)27(15-21)37-3)18-22-6-9-25-28(16-22)40-20-39-25/h5-10,15-16H,4,11-14,17-20H2,1-3H3.
What are the key properties of ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 565.62 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3936054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).