(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione

C29H35N3O4 — CID 129236747

IUPAC(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione
SMILESCC1(C)CCN(Cc2ccc(COc3cccc4c3CC[C@@]3(CCC(=O)NC3=O)NC4=O)cc2)CC1
InChIInChI=1S/C29H35N3O4/c1-28(2)14-16-32(17-15-28)18-20-6-8-21(9-7-20)19-36-24-5-3-4-23-22(24)10-12-29(31-26(23)34)13-11-25(33)30-27(29)35/h3-9H,10-19H2,1-2H3,(H,31,34)(H,30,33,35)/t29-/m0/s1
InChIKeyUJRMURYQDXBHOR-LJAQVGFWSA-N
MW489.62 g/mol
LogP3.74
Rot. Bonds5

About (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione

(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione (PubChem CID 129236747) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione.

Molecular Properties

Compound Name(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione
PubChem CID129236747
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione
SMILESCC1(C)CCN(Cc2ccc(COc3cccc4c3CC[C@@]3(CCC(=O)NC3=O)NC4=O)cc2)CC1
InChIInChI=1S/C29H35N3O4/c1-28(2)14-16-32(17-15-28)18-20-6-8-21(9-7-20)19-36-24-5-3-4-23-22(24)10-12-29(31-26(23)34)13-11-25(33)30-27(29)35/h3-9H,10-19H2,1-2H3,(H,31,34)(H,30,33,35)/t29-/m0/s1
InChIKeyUJRMURYQDXBHOR-LJAQVGFWSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione with MolForge

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Related Compounds

3-[7-[[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67336136
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one
CID 166684605
5-[(4-fluorophenyl)methoxy]-2-[(4-methylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 2152064
2-[(4-fluorophenyl)methyl]-5-[(4-methylphenyl)methoxy]-3,4-dihydroisoquinolin-1-one
CID 2152027
2-[7-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 138526825
(3S)-3-deuterio-3-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 140915075
(3S)-3-[3-oxo-7-[[4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334664
3-[3-oxo-7-[[4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389290
4-[(4-ethylphenyl)methoxy]-2,3-dihydroinden-1-one
CID 63090320
3-[7-[[4-[[4-(2,4-difluorophenyl)piperidin-1-yl]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334359
3,3,5-trideuterio-5-[7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 77107517

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione?
The IUPAC name of (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione (CID 129236747) is (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione.
What is the SMILES notation for (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione?
The canonical SMILES for (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione is CC1(C)CCN(Cc2ccc(COc3cccc4c3CC[C@@]3(CCC(=O)NC3=O)NC4=O)cc2)CC1.
What is the InChIKey of (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione?
The InChIKey is UJRMURYQDXBHOR-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-28(2)14-16-32(17-15-28)18-20-6-8-21(9-7-20)19-36-24-5-3-4-23-22(24)10-12-29(31-26(23)34)13-11-25(33)30-27(29)35/h3-9H,10-19H2,1-2H3,(H,31,34)(H,30,33,35)/t29-/m0/s1.
What are the key properties of (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione?
(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione has a molecular weight of 489.62 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione is sourced from PubChem (CID 129236747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).