(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide

C33H52N4O3 — CID 118757388

About (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide (PubChem CID 118757388) has the molecular formula C33H52N4O3 and a molecular weight of 552.80 g/mol. Its IUPAC name is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
• PubChem CID: 118757388
• Molecular Formula: C33H52N4O3
• Molecular Weight: 552.80 g/mol
• Exact Mass: 552.40
• IUPAC Name: (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide
• SMILES: CCCN1CCC(N2C[C@@H](NCCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C33H52N4O3/c1-5-17-36-18-12-27(13-19-36)37-22-26(34-16-11-28-24(2)7-6-14-33(28,3)4)21-29(37)32(38)35-15-10-25-8-9-30-31(20-25)40-23-39-30/h8-9,20,26-27,29,34H,5-7,10-19,21-23H2,1-4H3,(H,35,38)/t26-,29-/m0/s1
• InChIKey: DQPNZWPGEFURBJ-WNJJXGMVSA-N
• XLogP: 4.90
• TPSA: 66.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.80
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide (CID 118757388) is (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide is CCCN1CCC(N2C[C@@H](NCCC3=C(C)CCCC3(C)C)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?

The InChIKey is DQPNZWPGEFURBJ-WNJJXGMVSA-N. The full InChI is InChI=1S/C33H52N4O3/c1-5-17-36-18-12-27(13-19-36)37-22-26(34-16-11-28-24(2)7-6-14-33(28,3)4)21-29(37)32(38)35-15-10-25-8-9-30-31(20-25)40-23-39-30/h8-9,20,26-27,29,34H,5-7,10-19,21-23H2,1-4H3,(H,35,38)/t26-,29-/m0/s1.

What are the key properties of (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide?

(2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide has a molecular weight of 552.80 g/mol, XLogP of 4.90, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(1-propylpiperidin-4-yl)-4-[2-(2,6,6-trimethylcyclohexen-1-yl)ethylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118757388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).