ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

C28H39N3O5 — CID 94083027

About ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate

ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate (PubChem CID 94083027) has the molecular formula C28H39N3O5 and a molecular weight of 497.64 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• PubChem CID: 94083027
• Molecular Formula: C28H39N3O5
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.29
• IUPAC Name: ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
• SMILES: CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCc3ccc(OC(C)C)cc3)C2)c1C
• InChI: InChI=1S/C28H39N3O5/c1-6-35-28(34)26-19(4)24(20(5)30-26)13-14-25(32)31-15-7-8-22(17-31)27(33)29-16-21-9-11-23(12-10-21)36-18(2)3/h9-12,18,22,30H,6-8,13-17H2,1-5H3,(H,29,33)/t22-/m0/s1
• InChIKey: RVKFDQWNVAKQRD-QFIPXVFZSA-N
• XLogP: 4.08
• TPSA: 100.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

The IUPAC name of 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) is ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate.

What is the SMILES notation for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

The canonical SMILES for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCc3ccc(OC(C)C)cc3)C2)c1C.

What is the InChIKey of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

The InChIKey is RVKFDQWNVAKQRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H39N3O5/c1-6-35-28(34)26-19(4)24(20(5)30-26)13-14-25(32)31-15-7-8-22(17-31)27(33)29-16-21-9-11-23(12-10-21)36-18(2)3/h9-12,18,22,30H,6-8,13-17H2,1-5H3,(H,29,33)/t22-/m0/s1.

What are the key properties of ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate?

ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate has a molecular weight of 497.64 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3,5-dimethyl-4-[3-oxo-3-[(3S)-3-[(4-propan-2-yloxyphenyl)methylcarbamoyl]piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 94083027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).