[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate

C29H40N2O5 — CID 3399698

IUPAC[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate
SMILESC=CCCCCC(=O)OCC1CCCN1C(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO
InChIInChI=1S/C29H40N2O5/c1-3-5-6-7-15-28(34)36-21-25-14-10-16-30(25)29(35)23(11-4-2)18-27(33)31-19-24-13-9-8-12-22(24)17-26(31)20-32/h3-4,8-9,12-13,23,25-26,32H,1-2,5-7,10-11,14-21H2
InChIKeyNBWYHOSONKEHBV-UHFFFAOYSA-N
MW496.65 g/mol
LogP3.80
Rot. Bonds13

About [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate

[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate (PubChem CID 3399698) has the molecular formula C29H40N2O5 and a molecular weight of 496.65 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 hept-6-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 hept-6-enoate
PubChem CID3399698
Molecular FormulaC29H40N2O5
Molecular Weight496.65 g/mol
Exact Mass496.29
IUPAC Name[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate
SMILESC=CCCCCC(=O)OCC1CCCN1C(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO
InChIInChI=1S/C29H40N2O5/c1-3-5-6-7-15-28(34)36-21-25-14-10-16-30(25)29(35)23(11-4-2)18-27(33)31-19-24-13-9-8-12-22(24)17-26(31)20-32/h3-4,8-9,12-13,23,25-26,32H,1-2,5-7,10-11,14-21H2
InChIKeyNBWYHOSONKEHBV-UHFFFAOYSA-N
XLogP3.80
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
[(2S)-1-[(2S)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hex-5-enoate
CID 23307425
[(2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 6606479
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-2-phenylethyl] hex-5-enoate
CID 4569695
2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
CID 4231359
[(2S)-1-[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl pent-4-enoate
CID 122406151
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3,3-dimethylbutyl] pent-4-enoate
CID 4133915
[(1S,2S)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methoxy-1-phenylpropyl] hept-6-enoate
CID 6607248
[(2S)-2-[[(2S)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] hept-6-enoate
CID 122404815
[2-[2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylmethoxypropyl] hept-6-enoate
CID 5163739
[(2R)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] hex-5-enoate
CID 6606311
[(2R)-2-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-oxo-3-phenylmethoxypropyl] (2R)-2-benzylhept-6-enoate
CID 6606540

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 hept-6-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 hept-6-enoate (CID 3399698) is [1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-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 hept-6-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 hept-6-enoate is C=CCCCCC(=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 hept-6-enoate?
The InChIKey is NBWYHOSONKEHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N2O5/c1-3-5-6-7-15-28(34)36-21-25-14-10-16-30(25)29(35)23(11-4-2)18-27(33)31-19-24-13-9-8-12-22(24)17-26(31)20-32/h3-4,8-9,12-13,23,25-26,32H,1-2,5-7,10-11,14-21H2.
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 hept-6-enoate?
[1-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]pyrrolidin-2-yl]methyl hept-6-enoate has a molecular weight of 496.65 g/mol, XLogP of 3.80, 13 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 hept-6-enoate is sourced from PubChem (CID 3399698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).