2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate

C24H32N2O5 — CID 4231359

IUPAC2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
SMILESC=CCCC(=O)OCCNC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO
InChIInChI=1S/C24H32N2O5/c1-3-5-11-23(29)31-13-12-25-24(30)19(8-4-2)15-22(28)26-16-20-10-7-6-9-18(20)14-21(26)17-27/h3-4,6-7,9-10,19,21,27H,1-2,5,8,11-17H2,(H,25,30)
InChIKeyPIRAVAXNXZIWAN-UHFFFAOYSA-N
MW428.53 g/mol
LogP2.14
Rot. Bonds12

About 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate

2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate (PubChem CID 4231359) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate.

Molecular Properties

Compound Name2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
PubChem CID4231359
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Name2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate
SMILESC=CCCC(=O)OCCNC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO
InChIInChI=1S/C24H32N2O5/c1-3-5-11-23(29)31-13-12-25-24(30)19(8-4-2)15-22(28)26-16-20-10-7-6-9-18(20)14-21(26)17-27/h3-4,6-7,9-10,19,21,27H,1-2,5,8,11-17H2,(H,25,30)
InChIKeyPIRAVAXNXZIWAN-UHFFFAOYSA-N
XLogP2.14
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.14
H-Bond Donors ≤ 52
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

[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
[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)-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-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-N-(2-hydroxy-2-phenylethyl)pent-4-enamide
CID 5059090
[(2S)-1-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]propan-2-yl] (2R)-2-benzylhept-6-enoate
CID 6605479
[(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
[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
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylhex-5-enoate
CID 4577195
[2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]-3-phenylpropyl] 2-benzylpent-4-enoate
CID 4196623
benzyl N-[(5S)-6-hydroxy-5-[[(2R)-2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoyl]amino]hexyl]carbamate
CID 6606541
[(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 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
The IUPAC name of 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate (CID 4231359) is 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate.
What is the SMILES notation for 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
The canonical SMILES for 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate is C=CCCC(=O)OCCNC(=O)C(CC=C)CC(=O)N1Cc2ccccc2CC1CO.
What is the InChIKey of 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
The InChIKey is PIRAVAXNXZIWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-3-5-11-23(29)31-13-12-25-24(30)19(8-4-2)15-22(28)26-16-20-10-7-6-9-18(20)14-21(26)17-27/h3-4,6-7,9-10,19,21,27H,1-2,5,8,11-17H2,(H,25,30).
What are the key properties of 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate?
2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate has a molecular weight of 428.53 g/mol, XLogP of 2.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]pent-4-enoylamino]ethyl pent-4-enoate is sourced from PubChem (CID 4231359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).