(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C28H27N3O4 — CID 164836481

IUPAC(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[2H][C@@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)CCC(=O)NC1=O
InChIInChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m1/s1/i24D
InChIKeyMUKCJOOKCZSQNW-VNFZBKMJSA-N
MW470.55 g/mol
LogP3.03
Rot. Bonds5

About (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 164836481) has the molecular formula C28H27N3O4 and a molecular weight of 470.55 g/mol. Its IUPAC name is (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID164836481
Molecular FormulaC28H27N3O4
Molecular Weight470.55 g/mol
Exact Mass470.21
IUPAC Name(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILES[2H][C@@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)CCC(=O)NC1=O
InChIInChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m1/s1/i24D
InChIKeyMUKCJOOKCZSQNW-VNFZBKMJSA-N
XLogP3.03
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-deuterio-6-methylidene-2-oxopiperidin-3-yl)-6-[[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]methyl]benzo[cd]indol-2-one
CID 167571155
(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
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
(3S)-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-sulfanylidenebenzo[cd]indol-1-yl]-6-sulfanylidenepiperidin-2-one
CID 177335272
(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
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
CID 155195102
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
6-[[4-[(1-benzylpiperidin-4-yl)-dideuteriomethyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]-dideuteriomethyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[4-[dideuterio(morpholin-4-yl)methyl]phenyl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one
CID 167547234
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
(3S)-3-deuterio-3-[1,1-dideuterio-7-[[4-(morpholin-4-ylmethyl)phenyl]methoxy]-3-oxoisoindol-2-yl]piperidine-2,6-dione
CID 140915075
CID 174023468
CID 174023468

Frequently Asked Questions

What is the IUPAC name of (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 164836481) is (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is [2H][C@@]1(N2C(=O)c3cccc4c(Cc5ccc(CN6CCOCC6)cc5)ccc2c34)CCC(=O)NC1=O.
What is the InChIKey of (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is MUKCJOOKCZSQNW-VNFZBKMJSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-25-11-10-24(27(33)29-25)31-23-9-8-20(21-2-1-3-22(26(21)23)28(31)34)16-18-4-6-19(7-5-18)17-30-12-14-35-15-13-30/h1-9,24H,10-17H2,(H,29,32,33)/t24-/m1/s1/i24D.
What are the key properties of (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 470.55 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 164836481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).