[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate

About [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate

[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate (PubChem CID 4175936) has the molecular formula C27H36N2O5 and a molecular weight of 468.59 g/mol. Its IUPAC name is [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate.

Molecular Properties

Compound Name	[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
PubChem CID	4175936
Molecular Formula	C27H36N2O5
Molecular Weight	468.59 g/mol
Exact Mass	468.26
IUPAC Name	[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
SMILES	C=CCCC(=O)OCC1CCCN1C(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO
InChI	InChI=1S/C27H36N2O5/c1-3-5-13-26(32)34-19-23-12-8-14-28(23)27(33)21(9-4-2)16-25(31)29-17-22-11-7-6-10-20(22)15-24(29)18-30/h3-4,6-7,10-11,21,23-24,30H,1-2,5,8-9,12-19H2
InChIKey	WHQBAYCCYRXJNQ-UHFFFAOYSA-N
XLogP	3.02
TPSA	87.15 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	11
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
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 [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?

The IUPAC name of [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate (CID 4175936) is [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate.

What is the SMILES notation for [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?

The canonical SMILES for [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate is C=CCCC(=O)OCC1CCCN1C(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO.

What is the InChIKey of [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?

The InChIKey is WHQBAYCCYRXJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5/c1-3-5-13-26(32)34-19-23-12-8-14-28(23)27(33)21(9-4-2)16-25(31)29-17-22-11-7-6-10-20(22)15-24(29)18-30/h3-4,6-7,10-11,21,23-24,30H,1-2,5,8-9,12-19H2.

What are the key properties of [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate?

[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate has a molecular weight of 468.59 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate is sourced from PubChem (CID 4175936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).