N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide

C28H23N3O4 — CID 5127590

IUPACN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)cc1
InChIInChI=1S/C28H23N3O4/c1-35-22-11-9-21(10-12-22)30(26(32)20-13-15-29-16-14-20)17-4-18-31-27(33)23-7-2-5-19-6-3-8-24(25(19)23)28(31)34/h2-3,5-16H,4,17-18H2,1H3
InChIKeyYHROHEGIBOTCOK-UHFFFAOYSA-N
MW465.51 g/mol
LogP4.58
Rot. Bonds7

About N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide

N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 5127590) has the molecular formula C28H23N3O4 and a molecular weight of 465.51 g/mol. Its IUPAC name is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide
PubChem CID5127590
Molecular FormulaC28H23N3O4
Molecular Weight465.51 g/mol
Exact Mass465.17
IUPAC NameN-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)cc1
InChIInChI=1S/C28H23N3O4/c1-35-22-11-9-21(10-12-22)30(26(32)20-13-15-29-16-14-20)17-4-18-31-27(33)23-7-2-5-19-6-3-8-24(25(19)23)28(31)34/h2-3,5-16H,4,17-18H2,1H3
InChIKeyYHROHEGIBOTCOK-UHFFFAOYSA-N
XLogP4.58
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[3-(4-Methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-pyridin-4-ylisoindole-1,3-dione
CID 49821503
3,4-Dihydro-2-[4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl]-6-(4-pyridyl)isoquinolin-1(2H)-one
CID 53327908
N-(2-methoxybenzyl)-2-pyridin-3-ylquinoline-4-carboxamide
CID 3554156
N-(4-ethoxyphenyl)-3-oxo-2-(pyridin-3-ylmethyl)isoindoline-4-carboxamide
CID 3238619
N-(4-methoxyphenyl)-2-(pyridin-4-yl)quinoline-4-carboxamide
CID 16432965
2-(4-(4-(4-methoxyphenyl)piperazin-1-yl)-4-oxobutyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 2926808
2-[1-(4-Methoxyphenyl)-2-oxo-5-pyridin-2-yl-3-pyridinyl]benzonitrile
CID 22318988
N-[(1R)-1-(3-methoxyphenyl)ethyl]-6-oxo-5H-benzo[c][1,7]naphthyridine-8-carboxamide
CID 121363732
N-(4-methoxyphenyl)-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide
CID 1254267
N-[4-(difluoromethoxy)phenyl]-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 1261372
[4-(3-Methoxybenzyl)piperazin-1-yl][6-methyl-2-(pyridin-4-yl)quinolin-4-yl]methanone
CID 1261545
N-(4-Methoxy-2-methylphenyl)-6,8-dimethyl-2-(2-pyridinyl)-4-quinolinecarboxamide
CID 1261631

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide (CID 5127590) is N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide is COc1ccc(N(CCCN2C(=O)c3cccc4cccc(c34)C2=O)C(=O)c2ccncc2)cc1.
What is the InChIKey of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is YHROHEGIBOTCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O4/c1-35-22-11-9-21(10-12-22)30(26(32)20-13-15-29-16-14-20)17-4-18-31-27(33)23-7-2-5-19-6-3-8-24(25(19)23)28(31)34/h2-3,5-16H,4,17-18H2,1H3.
What are the key properties of N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide?
N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 465.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 5127590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).