N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide

C27H36N2O4 — CID 11561524

IUPACN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C2CC2)ccc1OC
InChIInChI=1S/C27H36N2O4/c1-31-13-6-14-33-26-16-21(9-12-25(26)32-2)27(30)29(24-10-11-24)19-23-18-28-17-22(23)15-20-7-4-3-5-8-20/h3-5,7-9,12,16,22-24,28H,6,10-11,13-15,17-19H2,1-2H3/t22-,23+/m0/s1
InChIKeyVBWDIDHFUBUTKC-XZOQPEGZSA-N
MW452.60 g/mol
LogP3.79
Rot. Bonds12

About N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide

N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide (PubChem CID 11561524) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide.

Molecular Properties

Compound NameN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
PubChem CID11561524
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
SMILESCOCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C2CC2)ccc1OC
InChIInChI=1S/C27H36N2O4/c1-31-13-6-14-33-26-16-21(9-12-25(26)32-2)27(30)29(24-10-11-24)19-23-18-28-17-22(23)15-20-7-4-3-5-8-20/h3-5,7-9,12,16,22-24,28H,6,10-11,13-15,17-19H2,1-2H3/t22-,23+/m0/s1
InChIKeyVBWDIDHFUBUTKC-XZOQPEGZSA-N
XLogP3.79
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide?
The IUPAC name of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide (CID 11561524) is N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide.
What is the SMILES notation for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide?
The canonical SMILES for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide is COCCCOc1cc(C(=O)N(C[C@H]2CNC[C@@H]2Cc2ccccc2)C2CC2)ccc1OC.
What is the InChIKey of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide?
The InChIKey is VBWDIDHFUBUTKC-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-31-13-6-14-33-26-16-21(9-12-25(26)32-2)27(30)29(24-10-11-24)19-23-18-28-17-22(23)15-20-7-4-3-5-8-20/h3-5,7-9,12,16,22-24,28H,6,10-11,13-15,17-19H2,1-2H3/t22-,23+/m0/s1.
What are the key properties of N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide?
N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide has a molecular weight of 452.60 g/mol, XLogP of 3.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-benzylpyrrolidin-3-yl]methyl]-N-cyclopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide is sourced from PubChem (CID 11561524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).