[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate

C24H37N3O5 — CID 155069983

IUPAC[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
SMILESCC(=O)OCC1CN(C(=O)CCNC(=O)C2CC3C=CC2C3)CCN1CC(=O)C(C)(C)C
InChIInChI=1S/C24H37N3O5/c1-16(28)32-15-19-13-27(10-9-26(19)14-21(29)24(2,3)4)22(30)7-8-25-23(31)20-12-17-5-6-18(20)11-17/h5-6,17-20H,7-15H2,1-4H3,(H,25,31)
InChIKeyJEKFKXQVKCLRIE-UHFFFAOYSA-N
MW447.58 g/mol
LogP1.40
Rot. Bonds8

About [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate

[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate (PubChem CID 155069983) has the molecular formula C24H37N3O5 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
PubChem CID155069983
Molecular FormulaC24H37N3O5
Molecular Weight447.58 g/mol
Exact Mass447.27
IUPAC Name[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate
SMILESCC(=O)OCC1CN(C(=O)CCNC(=O)C2CC3C=CC2C3)CCN1CC(=O)C(C)(C)C
InChIInChI=1S/C24H37N3O5/c1-16(28)32-15-19-13-27(10-9-26(19)14-21(29)24(2,3)4)22(30)7-8-25-23(31)20-12-17-5-6-18(20)11-17/h5-6,17-20H,7-15H2,1-4H3,(H,25,31)
InChIKeyJEKFKXQVKCLRIE-UHFFFAOYSA-N
XLogP1.40
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate?
The IUPAC name of [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate (CID 155069983) is [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate.
What is the SMILES notation for [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate?
The canonical SMILES for [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate is CC(=O)OCC1CN(C(=O)CCNC(=O)C2CC3C=CC2C3)CCN1CC(=O)C(C)(C)C.
What is the InChIKey of [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate?
The InChIKey is JEKFKXQVKCLRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O5/c1-16(28)32-15-19-13-27(10-9-26(19)14-21(29)24(2,3)4)22(30)7-8-25-23(31)20-12-17-5-6-18(20)11-17/h5-6,17-20H,7-15H2,1-4H3,(H,25,31).
What are the key properties of [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate?
[4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate has a molecular weight of 447.58 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)propanoyl]-1-(3,3-dimethyl-2-oxobutyl)piperazin-2-yl]methyl acetate is sourced from PubChem (CID 155069983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).