(1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate

C20H22N2O4 — CID 76563578

IUPAC(1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
SMILESCC1(OC(=O)Nc2ccc(N3C(=O)C=CC3=O)cc2)CCC=CCCC1
InChIInChI=1S/C20H22N2O4/c1-20(13-5-3-2-4-6-14-20)26-19(25)21-15-7-9-16(10-8-15)22-17(23)11-12-18(22)24/h2-3,7-12H,4-6,13-14H2,1H3,(H,21,25)
InChIKeyZRKKTIZKHHHLLN-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.94
Rot. Bonds3

About (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate

(1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate (PubChem CID 76563578) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate.

Molecular Properties

Compound Name(1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
PubChem CID76563578
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
SMILESCC1(OC(=O)Nc2ccc(N3C(=O)C=CC3=O)cc2)CCC=CCCC1
InChIInChI=1S/C20H22N2O4/c1-20(13-5-3-2-4-6-14-20)26-19(25)21-15-7-9-16(10-8-15)22-17(23)11-12-18(22)24/h2-3,7-12H,4-6,13-14H2,1H3,(H,21,25)
InChIKeyZRKKTIZKHHHLLN-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-cyclooct-4-en-1-yl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
CID 90711784
N-[4-(2,5-dioxopyrrol-1-yl)phenyl]butanamide
CID 69325577
N-[4-[2-[4-(2,5-dioxopyrrol-1-yl)phenyl]ethenyl]phenyl]acetamide
CID 140501091
1-[4-(methylamino)phenyl]pyrrole-2,5-dione
CID 86170375
[3-[2,3-bis[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propoxy]-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoyloxy]propyl] N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
CID 122383114
4-(2,5-dioxopyrrol-1-yl)-N-[4-[4-[2-[4-[4-[[4-(2,5-dioxopyrrol-1-yl)benzoyl]amino]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]benzamide
CID 59372685
methyl N-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]carbamate
CID 98607615
(2,6-diamino-10,10-dihydroxy-1,3a,4,5,8,9-hexahydropyrrolo[1,2-c]purine-3,7-diium-4-yl)methyl N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate
CID 58611742
4-(2,5-dioxopyrrol-1-yl)-N-(phenylcarbamoyl)benzamide
CID 122370145
methyl 4-(2,5-dioxopyrrol-1-yl)benzenecarboximidate
CID 70612694
[1-(phenylcarbamoyloxy)cyclopentyl] N-phenylcarbamate
CID 171976389
dimethyltin(2+);bis(4-(2,5-dioxopyrrol-1-yl)benzoate)
CID 25242597

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
The IUPAC name of (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate (CID 76563578) is (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate.
What is the SMILES notation for (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
The canonical SMILES for (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate is CC1(OC(=O)Nc2ccc(N3C(=O)C=CC3=O)cc2)CCC=CCCC1.
What is the InChIKey of (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
The InChIKey is ZRKKTIZKHHHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(13-5-3-2-4-6-14-20)26-19(25)21-15-7-9-16(10-8-15)22-17(23)11-12-18(22)24/h2-3,7-12H,4-6,13-14H2,1H3,(H,21,25).
What are the key properties of (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate?
(1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclooct-4-en-1-yl) N-[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamate is sourced from PubChem (CID 76563578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).