2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

C21H30N4O4 — CID 143637992

IUPAC2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCCCCCCNC(=O)NCc1ccc2c(c1)CN(C(CCC=O)C(N)=O)C2=O
InChIInChI=1S/C21H30N4O4/c1-2-3-4-5-10-23-21(29)24-13-15-8-9-17-16(12-15)14-25(20(17)28)18(19(22)27)7-6-11-26/h8-9,11-12,18H,2-7,10,13-14H2,1H3,(H2,22,27)(H2,23,24,29)
InChIKeyQSINWGXJSFLPQI-UHFFFAOYSA-N
MW402.50 g/mol
LogP1.85
Rot. Bonds12

About 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide

2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (PubChem CID 143637992) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.

Molecular Properties

Compound Name2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
PubChem CID143637992
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
SMILESCCCCCCNC(=O)NCc1ccc2c(c1)CN(C(CCC=O)C(N)=O)C2=O
InChIInChI=1S/C21H30N4O4/c1-2-3-4-5-10-23-21(29)24-13-15-8-9-17-16(12-15)14-25(20(17)28)18(19(22)27)7-6-11-26/h8-9,11-12,18H,2-7,10,13-14H2,1H3,(H2,22,27)(H2,23,24,29)
InChIKeyQSINWGXJSFLPQI-UHFFFAOYSA-N
XLogP1.85
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The IUPAC name of 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide (CID 143637992) is 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide.
What is the SMILES notation for 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The canonical SMILES for 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is CCCCCCNC(=O)NCc1ccc2c(c1)CN(C(CCC=O)C(N)=O)C2=O.
What is the InChIKey of 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
The InChIKey is QSINWGXJSFLPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-2-3-4-5-10-23-21(29)24-13-15-8-9-17-16(12-15)14-25(20(17)28)18(19(22)27)7-6-11-26/h8-9,11-12,18H,2-7,10,13-14H2,1H3,(H2,22,27)(H2,23,24,29).
What are the key properties of 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide?
2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide has a molecular weight of 402.50 g/mol, XLogP of 1.85, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide is sourced from PubChem (CID 143637992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).