N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide

C32H52N2O5 — CID 90904171

About N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide

N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide (PubChem CID 90904171) has the molecular formula C32H52N2O5 and a molecular weight of 544.78 g/mol. Its IUPAC name is N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

• Compound Name: N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide
• PubChem CID: 90904171
• Molecular Formula: C32H52N2O5
• Molecular Weight: 544.78 g/mol
• Exact Mass: 544.39
• IUPAC Name: N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide
• SMILES: COCCCOc1cc(C[C@@H](C[C@H]2CNC[C@H]2CN(C(=O)CC2CCOCC2)C2CC2)C(C)C)ccc1OC
• InChI: InChI=1S/C32H52N2O5/c1-23(2)26(16-25-6-9-30(37-4)31(17-25)39-13-5-12-36-3)19-27-20-33-21-28(27)22-34(29-7-8-29)32(35)18-24-10-14-38-15-11-24/h6,9,17,23-24,26-29,33H,5,7-8,10-16,18-22H2,1-4H3/t26-,27-,28-/m0/s1
• InChIKey: HSRSMASKQLUIPE-KCHLEUMXSA-N
• XLogP: 4.96
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.78
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

The IUPAC name of N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide (CID 90904171) is N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide.

What is the SMILES notation for N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

The canonical SMILES for N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide is COCCCOc1cc(C[C@@H](C[C@H]2CNC[C@H]2CN(C(=O)CC2CCOCC2)C2CC2)C(C)C)ccc1OC.

What is the InChIKey of N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

The InChIKey is HSRSMASKQLUIPE-KCHLEUMXSA-N. The full InChI is InChI=1S/C32H52N2O5/c1-23(2)26(16-25-6-9-30(37-4)31(17-25)39-13-5-12-36-3)19-27-20-33-21-28(27)22-34(29-7-8-29)32(35)18-24-10-14-38-15-11-24/h6,9,17,23-24,26-29,33H,5,7-8,10-16,18-22H2,1-4H3/t26-,27-,28-/m0/s1.

What are the key properties of N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide?

N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide has a molecular weight of 544.78 g/mol, XLogP of 4.96, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-N-[[(3S,4R)-4-[(2R)-2-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-3-methylbutyl]pyrrolidin-3-yl]methyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 90904171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).