N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide

C29H34N2O4 — CID 54585375

IUPACN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H34N2O4/c1-33-25-12-10-22(11-13-25)26-20-31(16-15-21-9-14-27(34-2)28(17-21)35-3)19-24(26)18-30-29(32)23-7-5-4-6-8-23/h4-14,17,24,26H,15-16,18-20H2,1-3H3,(H,30,32)/t24-,26+/m0/s1
InChIKeyZUGHHZXYEFRMOQ-AZGAKELHSA-N
MW474.60 g/mol
LogP4.40
Rot. Bonds10

About N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide

N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 54585375) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID54585375
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC NameN-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2)cc1
InChIInChI=1S/C29H34N2O4/c1-33-25-12-10-22(11-13-25)26-20-31(16-15-21-9-14-27(34-2)28(17-21)35-3)19-24(26)18-30-29(32)23-7-5-4-6-8-23/h4-14,17,24,26H,15-16,18-20H2,1-3H3,(H,30,32)/t24-,26+/m0/s1
InChIKeyZUGHHZXYEFRMOQ-AZGAKELHSA-N
XLogP4.40
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide (CID 54585375) is N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide is COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is ZUGHHZXYEFRMOQ-AZGAKELHSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-33-25-12-10-22(11-13-25)26-20-31(16-15-21-9-14-27(34-2)28(17-21)35-3)19-24(26)18-30-29(32)23-7-5-4-6-8-23/h4-14,17,24,26H,15-16,18-20H2,1-3H3,(H,30,32)/t24-,26+/m0/s1.
What are the key properties of N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide?
N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 474.60 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 54585375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).