(2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C22H32N4O5 — CID 110198855

IUPAC(2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)CC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H32N4O5/c1-16(27)25-9-5-17(6-10-25)12-21(28)26-15-19(31-18-4-3-7-23-14-18)13-20(26)22(29)24-8-11-30-2/h3-4,7,14,17,19-20H,5-6,8-13,15H2,1-2H3,(H,24,29)/t19-,20-/m0/s1
InChIKeyVRONCMVQBNQAJO-PMACEKPBSA-N
MW432.52 g/mol
LogP0.84
Rot. Bonds8

About (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110198855) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110198855
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Name(2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)CC1CCN(C(C)=O)CC1
InChIInChI=1S/C22H32N4O5/c1-16(27)25-9-5-17(6-10-25)12-21(28)26-15-19(31-18-4-3-7-23-14-18)13-20(26)22(29)24-8-11-30-2/h3-4,7,14,17,19-20H,5-6,8-13,15H2,1-2H3,(H,24,29)/t19-,20-/m0/s1
InChIKeyVRONCMVQBNQAJO-PMACEKPBSA-N
XLogP0.84
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110198855) is (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)CC1CCN(C(C)=O)CC1.
What is the InChIKey of (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is VRONCMVQBNQAJO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-16(27)25-9-5-17(6-10-25)12-21(28)26-15-19(31-18-4-3-7-23-14-18)13-20(26)22(29)24-8-11-30-2/h3-4,7,14,17,19-20H,5-6,8-13,15H2,1-2H3,(H,24,29)/t19-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-(1-acetylpiperidin-4-yl)acetyl]-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).