N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide

C26H28N2O5 — CID 24678770

IUPACN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C26H28N2O5/c1-3-12-33-23-11-10-18(14-24(23)31-2)16-28(17-20-8-6-13-32-20)26(30)22-15-19-7-4-5-9-21(19)25(29)27-22/h3-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2H3,(H,27,29)
InChIKeyGCKKNNSZTYUXPP-UHFFFAOYSA-N
MW448.52 g/mol
LogP3.92
Rot. Bonds9

About N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide

N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide (PubChem CID 24678770) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
PubChem CID24678770
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC NameN-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide
SMILESC=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3c(=O)[nH]2)cc1OC
InChIInChI=1S/C26H28N2O5/c1-3-12-33-23-11-10-18(14-24(23)31-2)16-28(17-20-8-6-13-32-20)26(30)22-15-19-7-4-5-9-21(19)25(29)27-22/h3-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2H3,(H,27,29)
InChIKeyGCKKNNSZTYUXPP-UHFFFAOYSA-N
XLogP3.92
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 24678698
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)chromene-3-carboxamide
CID 24678704
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-chromene-3-carboxamide
CID 24678766
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 40986603
2-(1,3-dioxoisoindol-2-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 26084829
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylsulfonyl-N-(oxolan-2-ylmethyl)benzamide
CID 24678725
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-2-oxo-N-(oxolan-2-ylmethyl)-3,4-dihydro-1H-quinoline-6-carboxamide
CID 24678773
5-bromo-2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40986327
3-cyclopropyl-1-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8677344
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 24678756
N-[4-[(3-methoxy-4-prop-2-enoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-4-oxobutyl]thiophene-3-carboxamide
CID 24678740

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
The IUPAC name of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide (CID 24678770) is N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
The canonical SMILES for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide is C=CCOc1ccc(CN(CC2CCCO2)C(=O)c2cc3ccccc3c(=O)[nH]2)cc1OC.
What is the InChIKey of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
The InChIKey is GCKKNNSZTYUXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-3-12-33-23-11-10-18(14-24(23)31-2)16-28(17-20-8-6-13-32-20)26(30)22-15-19-7-4-5-9-21(19)25(29)27-22/h3-5,7,9-11,14-15,20H,1,6,8,12-13,16-17H2,2H3,(H,27,29).
What are the key properties of N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide?
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide has a molecular weight of 448.52 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-1-oxo-N-(oxolan-2-ylmethyl)-2H-isoquinoline-3-carboxamide is sourced from PubChem (CID 24678770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).