3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine

C28H32N2 — CID 70273689

IUPAC3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(CN2CC(CN3CCc4ccccc4CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C28H32N2/c1-3-9-23(10-4-1)19-30-21-27(28(22-30)26-13-5-2-6-14-26)20-29-17-15-24-11-7-8-12-25(24)16-18-29/h1-14,27-28H,15-22H2
InChIKeyJDBGSTCAMRESME-UHFFFAOYSA-N
MW396.58 g/mol
LogP5.00
Rot. Bonds5

About 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine

3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 70273689) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID70273689
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine
SMILESc1ccc(CN2CC(CN3CCc4ccccc4CC3)C(c3ccccc3)C2)cc1
InChIInChI=1S/C28H32N2/c1-3-9-23(10-4-1)19-30-21-27(28(22-30)26-13-5-2-6-14-26)20-29-17-15-24-11-7-8-12-25(24)16-18-29/h1-14,27-28H,15-22H2
InChIKeyJDBGSTCAMRESME-UHFFFAOYSA-N
XLogP5.00
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-3,4-dihydro-1H-isoquinoline
CID 70274207
1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-4-phenylpiperidine
CID 22116082
1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 70272863
1-benzyl-3-(4-fluorophenyl)-4-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 42863539
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126
ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
CID 70200252
1-benzyl-4-phenylpyrrolidin-3-ol
CID 12044053
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
[3-[(4-benzylpiperazin-1-yl)methyl]-4-phenylpyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 70200614
[(3R,4R)-1-[(4-bromophenyl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120760026
[(3S,4S)-4-[3-(aminomethyl)phenyl]-1-benzylpyrrolidin-3-yl]methanamine
CID 10108566

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine (CID 70273689) is 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine is c1ccc(CN2CC(CN3CCc4ccccc4CC3)C(c3ccccc3)C2)cc1.
What is the InChIKey of 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is JDBGSTCAMRESME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2/c1-3-9-23(10-4-1)19-30-21-27(28(22-30)26-13-5-2-6-14-26)20-29-17-15-24-11-7-8-12-25(24)16-18-29/h1-14,27-28H,15-22H2.
What are the key properties of 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine?
3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 396.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 70273689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).