ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C25H31N3O7 — CID 42822148

IUPACethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C25H31N3O7/c1-4-33-25(31)23-16(2)22(17(3)26-23)19(29)14-28(8-7-27-9-11-32-12-10-27)24(30)18-5-6-20-21(13-18)35-15-34-20/h5-6,13,26H,4,7-12,14-15H2,1-3H3
InChIKeyWSWNBJVPAWEIEE-UHFFFAOYSA-N
MW485.54 g/mol
LogP2.19
Rot. Bonds9

About ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42822148) has the molecular formula C25H31N3O7 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42822148
Molecular FormulaC25H31N3O7
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Nameethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C25H31N3O7/c1-4-33-25(31)23-16(2)22(17(3)26-23)19(29)14-28(8-7-27-9-11-32-12-10-27)24(30)18-5-6-20-21(13-18)35-15-34-20/h5-6,13,26H,4,7-12,14-15H2,1-3H3
InChIKeyWSWNBJVPAWEIEE-UHFFFAOYSA-N
XLogP2.19
TPSA110.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672983
methyl 4-[2-[(3-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671048
ethyl 4-[2-[benzoyl(2-morpholin-4-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42822107
ethyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2390574
ethyl 3,5-dimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42671271
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4133885
N-[2-[1,3-benzodioxol-5-ylmethyl(furan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-morpholin-4-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 4199822
N-[2-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-4-fluoro-N-(2-morpholin-4-ylethyl)benzamide
CID 5086130
ethyl 4-[2-[furan-2-carbonyl(propyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42670603
ethyl 4-[[1,3-benzodioxol-5-ylmethyl-(4-ethoxybenzoyl)amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091701
methyl 5-[2-(1,3-benzodioxole-5-carbonyloxy)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9115461
ethyl 3,5-dimethyl-4-[[4-(morpholin-4-ylmethyl)phenyl]methylcarbamoyl]-1H-pyrrole-2-carboxylate
CID 18168226

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42822148) is ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN(CCN2CCOCC2)C(=O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is WSWNBJVPAWEIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O7/c1-4-33-25(31)23-16(2)22(17(3)26-23)19(29)14-28(8-7-27-9-11-32-12-10-27)24(30)18-5-6-20-21(13-18)35-15-34-20/h5-6,13,26H,4,7-12,14-15H2,1-3H3.
What are the key properties of ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 485.54 g/mol, XLogP of 2.19, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1,3-benzodioxole-5-carbonyl(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42822148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).