2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal

C27H40N2O2 — CID 167279882

IUPAC2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal
SMILESCCCC(C=O)N1Cc2c(CCCCCCCNC3CC4(CCC4)C3)cccc2C1=O
InChIInChI=1S/C27H40N2O2/c1-2-10-23(20-30)29-19-25-21(12-8-13-24(25)26(29)31)11-6-4-3-5-7-16-28-22-17-27(18-22)14-9-15-27/h8,12-13,20,22-23,28H,2-7,9-11,14-19H2,1H3
InChIKeyJFMBYEKJWJUVRH-UHFFFAOYSA-N
MW424.63 g/mol
LogP5.43
Rot. Bonds13

About 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal

2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal (PubChem CID 167279882) has the molecular formula C27H40N2O2 and a molecular weight of 424.63 g/mol. Its IUPAC name is 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal.

Molecular Properties

Compound Name2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal
PubChem CID167279882
Molecular FormulaC27H40N2O2
Molecular Weight424.63 g/mol
Exact Mass424.31
IUPAC Name2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal
SMILESCCCC(C=O)N1Cc2c(CCCCCCCNC3CC4(CCC4)C3)cccc2C1=O
InChIInChI=1S/C27H40N2O2/c1-2-10-23(20-30)29-19-25-21(12-8-13-24(25)26(29)31)11-6-4-3-5-7-16-28-22-17-27(18-22)14-9-15-27/h8,12-13,20,22-23,28H,2-7,9-11,14-19H2,1H3
InChIKeyJFMBYEKJWJUVRH-UHFFFAOYSA-N
XLogP5.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.63
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156788872
(2S)-2-(3-chlorophenyl)-4-[6-[2-(1,5-dioxopentan-2-yl)-1-oxo-3H-isoindol-4-yl]hexyl-ethylamino]butanenitrile
CID 166701170
2-[7-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701714
2-[7-[6-[2-[(4-chloro-2-methylphenyl)methoxy]ethyl-ethylamino]hexyl]-3-oxo-1H-isoindol-2-yl]pentanedial
CID 166701386
N-methyl-4-[7-[4-(methylamino)butanoylamino]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 156882689
2-[5-(1-aminocyclopropyl)-7-chloro-3-oxo-1H-isoindol-2-yl]pentanal;N-methylformamide
CID 177243621
5-amino-5-oxo-2-(3-oxo-7-propyl-1H-isoindol-2-yl)pentanoic acid
CID 22612834
4-[7-[3-[2-[2-[2-[3-[3-formyl-2-[[methyl-[5-(methylamino)-1,5-dioxopentan-2-yl]amino]methyl]phenyl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 153393771
2-[7-[4-[4-cyano-4-(3,5-dichlorophenyl)piperidin-1-yl]butyl]-3-oxo-1H-isoindol-2-yl]-N-formylpentanamide
CID 166701198
2-[6-[7-(3-azaspiro[5.5]undecan-3-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]pentanal
CID 166921163
4-butyl-2-(6-methylhepta-1,6-dien-3-yl)-3H-isoindol-1-one;ethane;2-[2-(2-ethenyl-6-hexylphenyl)ethyl]-5-(methylaminooxy)pentanal;methoxyethane
CID 176669539
2-[7-[4-(dimethoxymethyl)piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 178056030

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal?
The IUPAC name of 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal (CID 167279882) is 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal.
What is the SMILES notation for 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal?
The canonical SMILES for 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal is CCCC(C=O)N1Cc2c(CCCCCCCNC3CC4(CCC4)C3)cccc2C1=O.
What is the InChIKey of 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal?
The InChIKey is JFMBYEKJWJUVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O2/c1-2-10-23(20-30)29-19-25-21(12-8-13-24(25)26(29)31)11-6-4-3-5-7-16-28-22-17-27(18-22)14-9-15-27/h8,12-13,20,22-23,28H,2-7,9-11,14-19H2,1H3.
What are the key properties of 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal?
2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal has a molecular weight of 424.63 g/mol, XLogP of 5.43, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-7-[7-(spiro[3.3]heptan-2-ylamino)heptyl]-1H-isoindol-2-yl]pentanal is sourced from PubChem (CID 167279882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).