3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C34H37N3O3 — CID 155207649

IUPAC3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCCC7)CC6)cc5)ccc2c34)C(=O)N1
InChIInChI=1S/C34H37N3O3/c38-30-14-13-29(32(39)35-30)37-28-12-11-25(26-5-4-6-27(31(26)28)33(37)40)21-23-7-9-24(10-8-23)22-36-19-17-34(18-20-36)15-2-1-3-16-34/h4-12,29H,1-3,13-22H2,(H,35,38,39)
InChIKeyDRXVDELVCGVSDN-UHFFFAOYSA-N
MW535.69 g/mol
LogP5.74
Rot. Bonds5

About 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 155207649) has the molecular formula C34H37N3O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID155207649
Molecular FormulaC34H37N3O3
Molecular Weight535.69 g/mol
Exact Mass535.28
IUPAC Name3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCCC7)CC6)cc5)ccc2c34)C(=O)N1
InChIInChI=1S/C34H37N3O3/c38-30-14-13-29(32(39)35-30)37-28-12-11-25(26-5-4-6-27(31(26)28)33(37)40)21-23-7-9-24(10-8-23)22-36-19-17-34(18-20-36)15-2-1-3-16-34/h4-12,29H,1-3,13-22H2,(H,35,38,39)
InChIKeyDRXVDELVCGVSDN-UHFFFAOYSA-N
XLogP5.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[6-[[4-(1-oxa-8-azaspiro[4.5]decan-8-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207648
(3R)-3-[6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207568
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
3-[6-[[4-(4,7-diazaspiro[2.5]octan-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;hydrochloride
CID 155194904
4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde;3-[6-[[4-[[4-(2-hydroxypropan-2-yl)piperidin-1-yl]methyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;2-piperidin-4-ylpropan-2-ol
CID 167539441
(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836481
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
3-[6-[[1-[1-(cyclobutylmethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710475
3-[2-oxo-6-[[1-[1-[(7S)-spiro[3.4]octan-7-yl]piperidin-4-yl]pyrazol-4-yl]methyl]benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208151
3-[6-[[4-[1-[4-(1-methylcyclobutanecarbonyl)piperazin-1-yl]cyclopropyl]phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155194794
3-[9-[[4-[(2,2-dihydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl)methyl]phenyl]methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710405
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 155207649) is 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(Cc5ccc(CN6CCC7(CCCCC7)CC6)cc5)ccc2c34)C(=O)N1.
What is the InChIKey of 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is DRXVDELVCGVSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O3/c38-30-14-13-29(32(39)35-30)37-28-12-11-25(26-5-4-6-27(31(26)28)33(37)40)21-23-7-9-24(10-8-23)22-36-19-17-34(18-20-36)15-2-1-3-16-34/h4-12,29H,1-3,13-22H2,(H,35,38,39).
What are the key properties of 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 535.69 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 155207649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).