2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde

C50H68N4O3Si — CID 159434819

IUPAC2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde
SMILESCOCN(Cc1ccccc1)C[Si](C)(C)C.O=CC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2.O=CC1=CCCN(CCc2ccccc2)C1
InChIInChI=1S/C23H28N2O.C14H17NO.C13H23NOSi/c26-19-23-17-24(13-11-20-7-3-1-4-8-20)14-12-22(23)16-25(18-23)15-21-9-5-2-6-10-21;16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h1-10,19,22H,11-18H2;1-3,5-7,12H,4,8-11H2;5-9H,10-12H2,1-4H3
InChIKeyLRLFUZYCHOGYIE-UHFFFAOYSA-N
MW801.20 g/mol
LogP8.28
Rot. Bonds16

About 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde

2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde (PubChem CID 159434819) has the molecular formula C50H68N4O3Si and a molecular weight of 801.20 g/mol. Its IUPAC name is 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde
PubChem CID159434819
Molecular FormulaC50H68N4O3Si
Molecular Weight801.20 g/mol
Exact Mass800.51
IUPAC Name2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde
SMILESCOCN(Cc1ccccc1)C[Si](C)(C)C.O=CC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2.O=CC1=CCCN(CCc2ccccc2)C1
InChIInChI=1S/C23H28N2O.C14H17NO.C13H23NOSi/c26-19-23-17-24(13-11-20-7-3-1-4-8-20)14-12-22(23)16-25(18-23)15-21-9-5-2-6-10-21;16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h1-10,19,22H,11-18H2;1-3,5-7,12H,4,8-11H2;5-9H,10-12H2,1-4H3
InChIKeyLRLFUZYCHOGYIE-UHFFFAOYSA-N
XLogP8.28
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.20
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde?
The IUPAC name of 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde (CID 159434819) is 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde.
What is the SMILES notation for 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde?
The canonical SMILES for 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde is COCN(Cc1ccccc1)C[Si](C)(C)C.O=CC12CN(CCc3ccccc3)CCC1CN(Cc1ccccc1)C2.O=CC1=CCCN(CCc2ccccc2)C1.
What is the InChIKey of 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde?
The InChIKey is LRLFUZYCHOGYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O.C14H17NO.C13H23NOSi/c26-19-23-17-24(13-11-20-7-3-1-4-8-20)14-12-22(23)16-25(18-23)15-21-9-5-2-6-10-21;16-12-14-7-4-9-15(11-14)10-8-13-5-2-1-3-6-13;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13/h1-10,19,22H,11-18H2;1-3,5-7,12H,4,8-11H2;5-9H,10-12H2,1-4H3.
What are the key properties of 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde?
2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde has a molecular weight of 801.20 g/mol, XLogP of 8.28, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(2-phenylethyl)-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carbaldehyde;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;1-(2-phenylethyl)-3,6-dihydro-2H-pyridine-5-carbaldehyde is sourced from PubChem (CID 159434819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).