ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

C26H35N3O5 — CID 97043502

IUPACethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC(C)C)cc3)C2)c1C
InChIInChI=1S/C26H35N3O5/c1-6-33-26(32)22-17(4)23(28-18(22)5)25(31)29-13-7-8-20(15-29)24(30)27-14-19-9-11-21(12-10-19)34-16(2)3/h9-12,16,20,28H,6-8,13-15H2,1-5H3,(H,27,30)/t20-/m1/s1
InChIKeyVTMBQYXKFJGVJD-HXUWFJFHSA-N
MW469.58 g/mol
LogP3.76
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (PubChem CID 97043502) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
PubChem CID97043502
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Nameethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC(C)C)cc3)C2)c1C
InChIInChI=1S/C26H35N3O5/c1-6-33-26(32)22-17(4)23(28-18(22)5)25(31)29-13-7-8-20(15-29)24(30)27-14-19-9-11-21(12-10-19)34-16(2)3/h9-12,16,20,28H,6-8,13-15H2,1-5H3,(H,27,30)/t20-/m1/s1
InChIKeyVTMBQYXKFJGVJD-HXUWFJFHSA-N
XLogP3.76
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 5-[3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067483
methyl 5-[(3S)-3-[(4-ethoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043576
propan-2-yl 5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043629
ethyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043472
ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 94083027
ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043466
propan-2-yl 2,4-dimethyl-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043623
propan-2-yl 2,4-dimethyl-5-[(3R)-3-(pyridin-3-ylmethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043598
methyl 5-[3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53067429
methyl 5-[(3R)-3-[(3-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 97043542
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate (CID 97043502) is ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCc3ccc(OC(C)C)cc3)C2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VTMBQYXKFJGVJD-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-6-33-26(32)22-17(4)23(28-18(22)5)25(31)29-13-7-8-20(15-29)24(30)27-14-19-9-11-21(12-10-19)34-16(2)3/h9-12,16,20,28H,6-8,13-15H2,1-5H3,(H,27,30)/t20-/m1/s1.
What are the key properties of ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(3R)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 97043502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).