(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde

C27H29NO3 — CID 59902301

IUPAC(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)CC2(C)C=O)cc1OCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-27(20-29)19-28(16-21-9-5-3-6-10-21)17-24(27)23-13-14-25(30-2)26(15-23)31-18-22-11-7-4-8-12-22/h3-15,20,24H,16-19H2,1-2H3/t24-,27?/m0/s1
InChIKeyZJGQIDXUHMXYKA-BXXZMZEQSA-N
MW415.53 g/mol
LogP5.08
Rot. Bonds8

About (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde

(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde (PubChem CID 59902301) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde
PubChem CID59902301
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde
SMILESCOc1ccc([C@@H]2CN(Cc3ccccc3)CC2(C)C=O)cc1OCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-27(20-29)19-28(16-21-9-5-3-6-10-21)17-24(27)23-13-14-25(30-2)26(15-23)31-18-22-11-7-4-8-12-22/h3-15,20,24H,16-19H2,1-2H3/t24-,27?/m0/s1
InChIKeyZJGQIDXUHMXYKA-BXXZMZEQSA-N
XLogP5.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-3-[(3S,4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 59960747
2,3-bis(4-methoxy-3-phenylmethoxyphenyl)oxirane
CID 14831922
1-[(3S,4S)-1-benzyl-4-(3-cyclopentyloxy-4-methoxyphenyl)-3-methylpyrrolidin-3-yl]ethanol
CID 59960710
5-(4-methoxy-3-phenylmethoxyphenyl)-2,2-dimethylcyclopentan-1-amine
CID 126507338
3-(4-methoxy-3-phenylmethoxyphenyl)-2-methyl-N-(2-pyrrolidin-1-ylethyl)-1,2-oxazolidine-4-sulfonamide
CID 42869493
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
3-[1-benzyl-4-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-3-methylpyrrolidine-3-carbonyl]-4-phenyloxolan-2-one
CID 22096467
(4R)-4-(4-methoxy-3-phenylmethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188683
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139598522
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-4-methylpiperazine
CID 782865

Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde?
The IUPAC name of (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde (CID 59902301) is (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde.
What is the SMILES notation for (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde?
The canonical SMILES for (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde is COc1ccc([C@@H]2CN(Cc3ccccc3)CC2(C)C=O)cc1OCc1ccccc1.
What is the InChIKey of (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde?
The InChIKey is ZJGQIDXUHMXYKA-BXXZMZEQSA-N. The full InChI is InChI=1S/C27H29NO3/c1-27(20-29)19-28(16-21-9-5-3-6-10-21)17-24(27)23-13-14-25(30-2)26(15-23)31-18-22-11-7-4-8-12-22/h3-15,20,24H,16-19H2,1-2H3/t24-,27?/m0/s1.
What are the key properties of (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde?
(4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde has a molecular weight of 415.53 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-(4-methoxy-3-phenylmethoxyphenyl)-3-methylpyrrolidine-3-carbaldehyde is sourced from PubChem (CID 59902301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).