2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

C25H33ClN4O4 — CID 167063486

IUPAC2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCCC4(CCN(CCCl)CC4)C3)cc2C1=O
InChIInChI=1S/C25H33ClN4O4/c1-27-22(32)21(4-2-15-31)30-23(33)19-6-5-18(16-20(19)24(30)34)29-11-3-7-25(17-29)8-12-28(13-9-25)14-10-26/h5-6,15-16,21H,2-4,7-14,17H2,1H3,(H,27,32)
InChIKeyQJTVHWNIOSWJQC-UHFFFAOYSA-N
MW489.02 g/mol
LogP2.30
Rot. Bonds8

About 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide

2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167063486) has the molecular formula C25H33ClN4O4 and a molecular weight of 489.02 g/mol. Its IUPAC name is 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID167063486
Molecular FormulaC25H33ClN4O4
Molecular Weight489.02 g/mol
Exact Mass488.22
IUPAC Name2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCCC4(CCN(CCCl)CC4)C3)cc2C1=O
InChIInChI=1S/C25H33ClN4O4/c1-27-22(32)21(4-2-15-31)30-23(33)19-6-5-18(16-20(19)24(30)34)29-11-3-7-25(17-29)8-12-28(13-9-25)14-10-26/h5-6,15-16,21H,2-4,7-14,17H2,1H3,(H,27,32)
InChIKeyQJTVHWNIOSWJQC-UHFFFAOYSA-N
XLogP2.30
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.02
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-[4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazin-1-yl]octyl hypofluorite
CID 134581873
2-[5-[3-[4-amino-3-[(1-methylcyclobutyl)iminomethyl]but-3-en-1-ynyl]azetidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 174041228
2-[1,3-dioxo-6-(2-oxoethyl)-5,7-dihydropyrrolo[3,4-f]isoindol-2-yl]-N-methyl-5-oxopentanamide;methanol
CID 164924001
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
methanamine;N-methyl-2-[5-[4-[2-[(2E)-3-nitro-1,6,7,8,9,10-hexahydro-1,5-diazecin-8-yl]ethyl]piperazin-1-yl]-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 156711945
2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 155178131
4-[5-(2,6-diazaspiro[3.3]heptan-2-yl)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide;ethane
CID 170978871
2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155358154
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
potassium [(E)-3-amino-3-[2-but-1-ynyl-5-(5-cyanospiro[2.3]hexan-5-yl)phenyl]imino-1-[4-[[1-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]azetidin-3-yl]methyl]piperazin-1-yl]prop-1-enyl]-methylazanide
CID 166471683
2-[4-[(6E)-7-amino-6-[2-(2-hydroxyphenyl)-2-iminoethylidene]-3,4,9,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazin-2-yl]piperidin-1-yl]ethyl 4-[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
CID 163294203
2-[5-[4-[[4-[7-amino-6-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-1,3,4,8,9,9a-hexahydropyrazino[1,2-a]pyrazine-2-carbonyl]piperazin-1-yl]methyl]-3,3-difluoropiperidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 163294083

Frequently Asked Questions

What is the IUPAC name of 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167063486) is 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCCC4(CCN(CCCl)CC4)C3)cc2C1=O.
What is the InChIKey of 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is QJTVHWNIOSWJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O4/c1-27-22(32)21(4-2-15-31)30-23(33)19-6-5-18(16-20(19)24(30)34)29-11-3-7-25(17-29)8-12-28(13-9-25)14-10-26/h5-6,15-16,21H,2-4,7-14,17H2,1H3,(H,27,32).
What are the key properties of 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 489.02 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167063486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).