2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde

C29H23N3O6 — CID 101008201

IUPAC2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)c3nc4c(C=O)cn(Cc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C29H23N3O6/c1-37-22-7-3-18(4-8-22)12-31-14-20(16-33)26-24(28(31)35)11-25-27(30-26)21(17-34)15-32(29(25)36)13-19-5-9-23(38-2)10-6-19/h3-11,14-17H,12-13H2,1-2H3
InChIKeyHVSBCGCPNSVTIH-UHFFFAOYSA-N
MW509.52 g/mol
LogP3.45
Rot. Bonds8

About 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde

2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde (PubChem CID 101008201) has the molecular formula C29H23N3O6 and a molecular weight of 509.52 g/mol. Its IUPAC name is 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde.

Molecular Properties

Compound Name2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
PubChem CID101008201
Molecular FormulaC29H23N3O6
Molecular Weight509.52 g/mol
Exact Mass509.16
IUPAC Name2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)c3nc4c(C=O)cn(Cc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1
InChIInChI=1S/C29H23N3O6/c1-37-22-7-3-18(4-8-22)12-31-14-20(16-33)26-24(28(31)35)11-25-27(30-26)21(17-34)15-32(29(25)36)13-19-5-9-23(38-2)10-6-19/h3-11,14-17H,12-13H2,1-2H3
InChIKeyHVSBCGCPNSVTIH-UHFFFAOYSA-N
XLogP3.45
TPSA109.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
6-methoxy-2-[(4-methoxyphenyl)methyl]isoquinolin-1-one
CID 127034647
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 138111408
1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carbaldehyde
CID 4914630
2-[(4-aminophenyl)methyl]-6-methoxyisoquinolin-1-one
CID 82151488
2-hydroxy-N-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-6-yl]acetamide
CID 25158966
1-[(4-methoxyphenyl)methyl]-3-methylindole-6-carbaldehyde
CID 91174729
7-fluoro-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 118722436
7-chloro-2-ethyl-4-[(4-methoxyphenyl)methyl]-5-oxopyrazolo[4,3-b]pyridine-6-carbaldehyde
CID 138633826
(Z)-4-[1,5-bis[(4-methoxyphenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70696543
5-chloro-1-[(4-methoxyphenyl)methyl]-3-naphthalen-2-ylpyrazin-2-one
CID 23629498
5-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 69444298

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
The IUPAC name of 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde (CID 101008201) is 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde.
What is the SMILES notation for 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
The canonical SMILES for 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde is COc1ccc(Cn2cc(C=O)c3nc4c(C=O)cn(Cc5ccc(OC)cc5)c(=O)c4cc3c2=O)cc1.
What is the InChIKey of 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
The InChIKey is HVSBCGCPNSVTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O6/c1-37-22-7-3-18(4-8-22)12-31-14-20(16-33)26-24(28(31)35)11-25-27(30-26)21(17-34)15-32(29(25)36)13-19-5-9-23(38-2)10-6-19/h3-11,14-17H,12-13H2,1-2H3.
What are the key properties of 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde?
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde has a molecular weight of 509.52 g/mol, XLogP of 3.45, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde is sourced from PubChem (CID 101008201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).