methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C23H37N5O4 — CID 53006168

IUPACmethyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN1CCN(CCNC(=O)C2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC)c3C)C2)CC1
InChIInChI=1S/C23H37N5O4/c1-5-26-11-13-27(14-12-26)10-8-24-21(29)18-7-6-9-28(15-18)22(30)20-16(2)19(17(3)25-20)23(31)32-4/h18,25H,5-15H2,1-4H3,(H,24,29)
InChIKeyCFQSDHBFPFQZOQ-UHFFFAOYSA-N
MW447.58 g/mol
LogP1.02
Rot. Bonds7

About methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 53006168) has the molecular formula C23H37N5O4 and a molecular weight of 447.58 g/mol. Its IUPAC name is methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID53006168
Molecular FormulaC23H37N5O4
Molecular Weight447.58 g/mol
Exact Mass447.28
IUPAC Namemethyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCN1CCN(CCNC(=O)C2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC)c3C)C2)CC1
InChIInChI=1S/C23H37N5O4/c1-5-26-11-13-27(14-12-26)10-8-24-21(29)18-7-6-9-28(15-18)22(30)20-16(2)19(17(3)25-20)23(31)32-4/h18,25H,5-15H2,1-4H3,(H,24,29)
InChIKeyCFQSDHBFPFQZOQ-UHFFFAOYSA-N
XLogP1.02
TPSA97.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
propan-2-yl 5-[3-[3-(4-ethylpiperazin-1-yl)propylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53006178
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480
methyl 2,4-dimethyl-5-[3-(propan-2-ylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067424
methyl 5-[(3S)-3-(cycloheptylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043517
methyl 2,4-dimethyl-5-[(3R)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043583
methyl 5-[(3S)-3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043576
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043466
methyl 5-[3-[(2-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067411
methyl 5-[3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067429

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 53006168) is methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCN1CCN(CCNC(=O)C2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC)c3C)C2)CC1.
What is the InChIKey of methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CFQSDHBFPFQZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O4/c1-5-26-11-13-27(14-12-26)10-8-24-21(29)18-7-6-9-28(15-18)22(30)20-16(2)19(17(3)25-20)23(31)32-4/h18,25H,5-15H2,1-4H3,(H,24,29).
What are the key properties of methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 447.58 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[2-(4-ethylpiperazin-1-yl)ethylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53006168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).