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

C29H42N8O6 — CID 156711945

IUPACmethanamine;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
SMILESCN.CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(CCC4CC/N=C/C([N+](=O)[O-])=C\NCC4)CC3)cc2C1=O
InChIInChI=1S/C28H37N7O6.CH5N/c1-29-26(37)25(3-2-16-36)34-27(38)23-5-4-21(17-24(23)28(34)39)33-14-12-32(13-15-33)11-8-20-6-9-30-18-22(35(40)41)19-31-10-7-20;1-2/h4-5,16-20,25,30H,2-3,6-15H2,1H3,(H,29,37);2H2,1H3/b22-18+,31-19+;
InChIKeyDGBOZBYDALPNKC-YVYRYTLMSA-N
MW598.71 g/mol
LogP0.65
Rot. Bonds10

About 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

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 (PubChem CID 156711945) has the molecular formula C29H42N8O6 and a molecular weight of 598.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethanamine;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
PubChem CID156711945
Molecular FormulaC29H42N8O6
Molecular Weight598.71 g/mol
Exact Mass598.32
IUPAC Namemethanamine;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
SMILESCN.CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(CCC4CC/N=C/C([N+](=O)[O-])=C\NCC4)CC3)cc2C1=O
InChIInChI=1S/C28H37N7O6.CH5N/c1-29-26(37)25(3-2-16-36)34-27(38)23-5-4-21(17-24(23)28(34)39)33-14-12-32(13-15-33)11-8-20-6-9-30-18-22(35(40)41)19-31-10-7-20;1-2/h4-5,16-20,25,30H,2-3,6-15H2,1H3,(H,29,37);2H2,1H3/b22-18+,31-19+;
InChIKeyDGBOZBYDALPNKC-YVYRYTLMSA-N
XLogP0.65
TPSA183.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.71
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[9-(2-chloroethyl)-2,9-diazaspiro[5.5]undecan-2-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167063486
2-[5-(3-iodo-4-methylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-5-oxopentanamide
CID 155178131
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
N-methyl-2-[3-methyl-5-[4-[methyl(piperidin-4-ylmethyl)amino]piperidin-1-yl]-2-oxobenzimidazol-1-yl]-5-oxopentanamide
CID 167091563
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-[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
2-(5-tert-butyl-6-fluoro-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155358154
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
N-methyl-2-[7-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 166701395
2-[5-[3-[3-[4-[4-[[4-[2-(3-chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]azetidin-1-yl]pyrrolidin-1-yl]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 167091528

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN.CNC(=O)C(CCC=O)N1C(=O)c2ccc(N3CCN(CCC4CC/N=C/C([N+](=O)[O-])=C\NCC4)CC3)cc2C1=O.
What is the InChIKey of 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?
The InChIKey is DGBOZBYDALPNKC-YVYRYTLMSA-N. The full InChI is InChI=1S/C28H37N7O6.CH5N/c1-29-26(37)25(3-2-16-36)34-27(38)23-5-4-21(17-24(23)28(34)39)33-14-12-32(13-15-33)11-8-20-6-9-30-18-22(35(40)41)19-31-10-7-20;1-2/h4-5,16-20,25,30H,2-3,6-15H2,1H3,(H,29,37);2H2,1H3/b22-18+,31-19+;.
What are the key properties of 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?
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 has a molecular weight of 598.71 g/mol, XLogP of 0.65, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156711945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).