ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate

C27H36N4O4 — CID 20934071

IUPACethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C27H36N4O4/c1-4-35-27(34)25-19(2)24(20(3)28-25)26(33)31-12-10-21(11-13-31)18-23(32)30-16-14-29(15-17-30)22-8-6-5-7-9-22/h5-9,21,28H,4,10-18H2,1-3H3
InChIKeyGXKCWZSOKCXOBN-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.40
Rot. Bonds6

About ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate (PubChem CID 20934071) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
PubChem CID20934071
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Nameethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccc4)CC3)CC2)c1C
InChIInChI=1S/C27H36N4O4/c1-4-35-27(34)25-19(2)24(20(3)28-25)26(33)31-12-10-21(11-13-31)18-23(32)30-16-14-29(15-17-30)22-8-6-5-7-9-22/h5-9,21,28H,4,10-18H2,1-3H3
InChIKeyGXKCWZSOKCXOBN-UHFFFAOYSA-N
XLogP3.40
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 5240566
2-(1-benzoylpiperidin-4-yl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 46294968
1-[2,4-dimethyl-5-(4-phenylpiperazine-1-carbonyl)-1H-pyrrol-3-yl]ethanone
CID 17391426
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
ethyl 3,5-dimethyl-4-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyrrole-2-carboxylate
CID 154833636
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
ethyl 3,5-dimethyl-4-[(E)-3-(4-morpholin-4-ylphenyl)prop-2-enoyl]-1H-pyrrole-2-carboxylate
CID 9211611

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate (CID 20934071) is ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccc4)CC3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The InChIKey is GXKCWZSOKCXOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-4-35-27(34)25-19(2)24(20(3)28-25)26(33)31-12-10-21(11-13-31)18-23(32)30-16-14-29(15-17-30)22-8-6-5-7-9-22/h5-9,21,28H,4,10-18H2,1-3H3.
What are the key properties of ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20934071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).