11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

About 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione

11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (PubChem CID 3641344) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

Molecular Properties

Compound Name	11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
PubChem CID	3641344
Molecular Formula	C25H34N2O5
Molecular Weight	442.56 g/mol
Exact Mass	442.25
IUPAC Name	11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
SMILES	CC1COC(=O)C(Cc2ccccc2)CC=CCC(CC(=O)N2CCCC2CO)C(=O)N1
InChI	InChI=1S/C25H34N2O5/c1-18-17-32-25(31)21(14-19-8-3-2-4-9-19)11-6-5-10-20(24(30)26-18)15-23(29)27-13-7-12-22(27)16-28/h2-6,8-9,18,20-22,28H,7,10-17H2,1H3,(H,26,30)
InChIKey	VIWLATHMIPKJJU-UHFFFAOYSA-N
XLogP	2.23
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The IUPAC name of 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione (CID 3641344) is 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione.

What is the SMILES notation for 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The canonical SMILES for 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is CC1COC(=O)C(Cc2ccccc2)CC=CCC(CC(=O)N2CCCC2CO)C(=O)N1.

What is the InChIKey of 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

The InChIKey is VIWLATHMIPKJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-18-17-32-25(31)21(14-19-8-3-2-4-9-19)11-6-5-10-20(24(30)26-18)15-23(29)27-13-7-12-22(27)16-28/h2-6,8-9,18,20-22,28H,7,10-17H2,1H3,(H,26,30).

What are the key properties of 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione?

11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione has a molecular weight of 442.56 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-1-oxa-4-azacyclododec-8-ene-5,12-dione is sourced from PubChem (CID 3641344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).