1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one

C34H43NO4 — CID 135253670

IUPAC1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1C[C@H](C)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C34H43NO4/c1-5-6-7-11-14-33(36)35-24-26(2)23-30(35)25-39-34(27-12-9-8-10-13-27,28-15-19-31(37-3)20-16-28)29-17-21-32(38-4)22-18-29/h8-10,12-13,15-22,26,30H,5-7,11,14,23-25H2,1-4H3/t26-,30+/m1/s1
InChIKeyNWYMWJQAFFKEHU-VIZCGCQYSA-N
MW529.72 g/mol
LogP7.22
Rot. Bonds13

About 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one

1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one (PubChem CID 135253670) has the molecular formula C34H43NO4 and a molecular weight of 529.72 g/mol. Its IUPAC name is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one
PubChem CID135253670
Molecular FormulaC34H43NO4
Molecular Weight529.72 g/mol
Exact Mass529.32
IUPAC Name1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one
SMILESCCCCCCC(=O)N1C[C@H](C)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C34H43NO4/c1-5-6-7-11-14-33(36)35-24-26(2)23-30(35)25-39-34(27-12-9-8-10-13-27,28-15-19-31(37-3)20-16-28)29-17-21-32(38-4)22-18-29/h8-10,12-13,15-22,26,30H,5-7,11,14,23-25H2,1-4H3/t26-,30+/m1/s1
InChIKeyNWYMWJQAFFKEHU-VIZCGCQYSA-N
XLogP7.22
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.72
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one?
The IUPAC name of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one (CID 135253670) is 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one.
What is the SMILES notation for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one?
The canonical SMILES for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one is CCCCCCC(=O)N1C[C@H](C)C[C@H]1COC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one?
The InChIKey is NWYMWJQAFFKEHU-VIZCGCQYSA-N. The full InChI is InChI=1S/C34H43NO4/c1-5-6-7-11-14-33(36)35-24-26(2)23-30(35)25-39-34(27-12-9-8-10-13-27,28-15-19-31(37-3)20-16-28)29-17-21-32(38-4)22-18-29/h8-10,12-13,15-22,26,30H,5-7,11,14,23-25H2,1-4H3/t26-,30+/m1/s1.
What are the key properties of 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one?
1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one has a molecular weight of 529.72 g/mol, XLogP of 7.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methylpyrrolidin-1-yl]heptan-1-one is sourced from PubChem (CID 135253670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).