(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one

C29H33N3O — CID 134789678

IUPAC(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one
SMILESC[C@H](C(=O)N1Cc2ccccc2CC2(CCN(Cc3ccncc3)CC2)C1)c1ccccc1
InChIInChI=1S/C29H33N3O/c1-23(25-7-3-2-4-8-25)28(33)32-21-27-10-6-5-9-26(27)19-29(22-32)13-17-31(18-14-29)20-24-11-15-30-16-12-24/h2-12,15-16,23H,13-14,17-22H2,1H3/t23-/m0/s1
InChIKeyCQKJBMDFXWPINN-QHCPKHFHSA-N
MW439.60 g/mol
LogP5.05
Rot. Bonds4

About (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one

(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one (PubChem CID 134789678) has the molecular formula C29H33N3O and a molecular weight of 439.60 g/mol. Its IUPAC name is (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one
PubChem CID134789678
Molecular FormulaC29H33N3O
Molecular Weight439.60 g/mol
Exact Mass439.26
IUPAC Name(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one
SMILESC[C@H](C(=O)N1Cc2ccccc2CC2(CCN(Cc3ccncc3)CC2)C1)c1ccccc1
InChIInChI=1S/C29H33N3O/c1-23(25-7-3-2-4-8-25)28(33)32-21-27-10-6-5-9-26(27)19-29(22-32)13-17-31(18-14-29)20-24-11-15-30-16-12-24/h2-12,15-16,23H,13-14,17-22H2,1H3/t23-/m0/s1
InChIKeyCQKJBMDFXWPINN-QHCPKHFHSA-N
XLogP5.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one with MolForge

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Related Compounds

1-(1'-benzylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 155899632
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914
N-propan-2-yl-1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-carboxamide
CID 134789499
1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,2'-pyrrolidine]-2-yl]ethanone
CID 155900251
1-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)propan-1-one
CID 155900592
2-hydroxy-1-[7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octan-2-yl]ethanone
CID 97472798
N-[3-oxo-3-[1'-(pyridin-3-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl]propyl]acetamide
CID 134790120
phenyl-(1'-propylspiro[3,5-dihydro-1H-2-benzazepine-4,3'-pyrrolidine]-2-yl)methanone
CID 134790585
2-amino-1-(1'-methylspiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl)ethanone
CID 118740602
CID 134788312
CID 134788312
(2R)-2-phenyl-1-[4-[(2R)-2-phenylpropanoyl]piperazin-1-yl]propan-1-one
CID 94855656
4-amino-1-(pyridin-4-ylmethyl)piperidine-4-carboxylic acid
CID 117011765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one?
The IUPAC name of (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one (CID 134789678) is (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one.
What is the SMILES notation for (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one?
The canonical SMILES for (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one is C[C@H](C(=O)N1Cc2ccccc2CC2(CCN(Cc3ccncc3)CC2)C1)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one?
The InChIKey is CQKJBMDFXWPINN-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H33N3O/c1-23(25-7-3-2-4-8-25)28(33)32-21-27-10-6-5-9-26(27)19-29(22-32)13-17-31(18-14-29)20-24-11-15-30-16-12-24/h2-12,15-16,23H,13-14,17-22H2,1H3/t23-/m0/s1.
What are the key properties of (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one?
(2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one has a molecular weight of 439.60 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-1-[1'-(pyridin-4-ylmethyl)spiro[3,5-dihydro-1H-2-benzazepine-4,4'-piperidine]-2-yl]propan-1-one is sourced from PubChem (CID 134789678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).