3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

C27H29N3O4 — CID 174098870

IUPAC3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC/C=C\C(=CN1CCOCC1)Cc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C27H29N3O4/c1-2-3-5-18(17-29-12-14-34-15-13-29)16-19-8-9-22-25-20(19)6-4-7-21(25)27(33)30(22)23-10-11-24(31)28-26(23)32/h3-9,17,23H,2,10-16H2,1H3,(H,28,31,32)/b5-3-,18-17?
InChIKeyUAJFWMYVELYTKS-OCGFBOIMSA-N
MW459.55 g/mol
LogP3.33
Rot. Bonds6

About 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione

3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (PubChem CID 174098870) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
PubChem CID174098870
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
SMILESCC/C=C\C(=CN1CCOCC1)Cc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O
InChIInChI=1S/C27H29N3O4/c1-2-3-5-18(17-29-12-14-34-15-13-29)16-19-8-9-22-25-20(19)6-4-7-21(25)27(33)30(22)23-10-11-24(31)28-26(23)32/h3-9,17,23H,2,10-16H2,1H3,(H,28,31,32)/b5-3-,18-17?
InChIKeyUAJFWMYVELYTKS-OCGFBOIMSA-N
XLogP3.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzaldehyde
CID 155195102
3-[6-[3-amino-2-[[1-(3-amino-2,2-dimethylpropyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 174023473
tert-butyl 4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]piperidine-1-carboxylate
CID 167471119
1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indole-6-carbonitrile
CID 155194697
(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-[5-[(1-chloroazetidin-3-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 169102169
4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]phenyl]piperidine-1-carboxylic acid
CID 155195098
3-[6-[[4-(3-azaspiro[5.5]undecan-3-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155207649
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]benzoyl]piperazine-1-carboxylate
CID 155194613
3-[2-oxo-6-(pyridin-2-ylamino)benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710559
(3R)-3-deuterio-3-[6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 164836481
3-(2-oxo-5-sulfanylbenzo[cd]indol-1-yl)piperidine-2,6-dione
CID 163258587

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione (CID 174098870) is 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is CC/C=C\C(=CN1CCOCC1)Cc1ccc2c3c(cccc13)C(=O)N2C1CCC(=O)NC1=O.
What is the InChIKey of 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
The InChIKey is UAJFWMYVELYTKS-OCGFBOIMSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-2-3-5-18(17-29-12-14-34-15-13-29)16-19-8-9-22-25-20(19)6-4-7-21(25)27(33)30(22)23-10-11-24(31)28-26(23)32/h3-9,17,23H,2,10-16H2,1H3,(H,28,31,32)/b5-3-,18-17?.
What are the key properties of 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione?
3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione has a molecular weight of 459.55 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(Z)-2-(morpholin-4-ylmethylidene)hex-3-enyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 174098870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).