N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide

C25H32N2O3 — CID 3848841

IUPACN-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
SMILESO=C(CCCCCCN1C(=O)c2ccccc2C1=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O3/c28-22(26-25-14-17-11-18(15-25)13-19(12-17)16-25)9-3-1-2-6-10-27-23(29)20-7-4-5-8-21(20)24(27)30/h4-5,7-8,17-19H,1-3,6,9-16H2,(H,26,28)
InChIKeyMWBAWUNLJOHHLH-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.32
Rot. Bonds8

About N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide

N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide (PubChem CID 3848841) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
PubChem CID3848841
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC NameN-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
SMILESO=C(CCCCCCN1C(=O)c2ccccc2C1=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H32N2O3/c28-22(26-25-14-17-11-18(15-25)13-19(12-17)16-25)9-3-1-2-6-10-27-23(29)20-7-4-5-8-21(20)24(27)30/h4-5,7-8,17-19H,1-3,6,9-16H2,(H,26,28)
InChIKeyMWBAWUNLJOHHLH-UHFFFAOYSA-N
XLogP4.32
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantyl)butanamide
CID 8835238
5-(1,3-dioxoisoindol-2-yl)pentanehydrazide
CID 63572994
N-(1-adamantyl)-4-(5-cinnamylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)butanamide
CID 4760263
N-(1-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 17436988
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N'-(1-adamantyl)-N-methylheptanediamide
CID 90206132
6-(1,3-dioxoisoindol-2-yl)hexanoic acid;manganese
CID 174657326
N-(1-adamantyl)nonanamide
CID 4685611
[2-(1-adamantylamino)-2-oxoethyl] 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178885
N-(1-adamantyl)-4-(2-aminophenoxy)butanamide
CID 84555980
5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 86775352

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide?
The IUPAC name of N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide (CID 3848841) is N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide.
What is the SMILES notation for N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide?
The canonical SMILES for N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide is O=C(CCCCCCN1C(=O)c2ccccc2C1=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide?
The InChIKey is MWBAWUNLJOHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c28-22(26-25-14-17-11-18(15-25)13-19(12-17)16-25)9-3-1-2-6-10-27-23(29)20-7-4-5-8-21(20)24(27)30/h4-5,7-8,17-19H,1-3,6,9-16H2,(H,26,28).
What are the key properties of N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide?
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide has a molecular weight of 408.54 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide is sourced from PubChem (CID 3848841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).