ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C23H36N4O5 — CID 50787533

IUPACethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C
InChIInChI=1S/C23H36N4O5/c1-4-32-23(30)20-16(2)21(25-17(20)3)22(29)27-8-5-18(6-9-27)15-19(28)24-7-10-26-11-13-31-14-12-26/h18,25H,4-15H2,1-3H3,(H,24,28)
InChIKeyANOUAXJHCGHTJT-UHFFFAOYSA-N
MW448.56 g/mol
LogP1.50
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 50787533) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID50787533
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Nameethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C
InChIInChI=1S/C23H36N4O5/c1-4-32-23(30)20-16(2)21(25-17(20)3)22(29)27-8-5-18(6-9-27)15-19(28)24-7-10-26-11-13-31-14-12-26/h18,25H,4-15H2,1-3H3,(H,24,28)
InChIKeyANOUAXJHCGHTJT-UHFFFAOYSA-N
XLogP1.50
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
methyl 2,4-dimethyl-5-[4-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787453
ethyl 2,4-dimethyl-5-[4-(2-morpholin-4-ylacetyl)piperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 43038546
ethyl 5-[4-[(2S)-1-[2-(azepan-1-yl)ethylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871417
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
methyl 2,4-dimethyl-5-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 94078393
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 143553269
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 50787533) is ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is ANOUAXJHCGHTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-4-32-23(30)20-16(2)21(25-17(20)3)22(29)27-8-5-18(6-9-27)15-19(28)24-7-10-26-11-13-31-14-12-26/h18,25H,4-15H2,1-3H3,(H,24,28).
What are the key properties of ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 448.56 g/mol, XLogP of 1.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 50787533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).