N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

C31H51N3O6 — CID 68616745

About N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 68616745) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• PubChem CID: 68616745
• Molecular Formula: C31H51N3O6
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.38
• IUPAC Name: N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
• SMILES: COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C(OC)C2CCCCC2)C(C)C)ccc1OC
• InChI: InChI=1S/C31H51N3O6/c1-22(2)34(30(35)24-13-14-27(38-5)28(17-24)40-16-10-15-37-4)21-26-19-32-18-25(26)20-33(3)31(36)29(39-6)23-11-8-7-9-12-23/h13-14,17,22-23,25-26,29,32H,7-12,15-16,18-21H2,1-6H3/t25-,26-,29?/m0/s1
• InChIKey: DDHCEDURISYHEE-QEGCZXFXSA-N
• XLogP: 3.85
• TPSA: 89.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 68616745) is N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C)C(=O)C(OC)C2CCCCC2)C(C)C)ccc1OC.

What is the InChIKey of N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is DDHCEDURISYHEE-QEGCZXFXSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-22(2)34(30(35)24-13-14-27(38-5)28(17-24)40-16-10-15-37-4)21-26-19-32-18-25(26)20-33(3)31(36)29(39-6)23-11-8-7-9-12-23/h13-14,17,22-23,25-26,29,32H,7-12,15-16,18-21H2,1-6H3/t25-,26-,29?/m0/s1.

What are the key properties of N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 561.76 g/mol, XLogP of 3.85, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,4S)-4-[[(2-cyclohexyl-2-methoxyacetyl)-methylamino]methyl]pyrrolidin-3-yl]methyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 68616745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).