4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde

C32H29N3O5 — CID 101008209

IUPAC4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde
SMILESCC(=O)CC(O)c1cn([C@@H](C)c2ccccc2)c(=O)c2cc3c(=O)n([C@@H](C)c4ccccc4)cc(C=O)c3nc12
InChIInChI=1S/C32H29N3O5/c1-19(37)14-28(38)27-17-35(21(3)23-12-8-5-9-13-23)32(40)26-15-25-29(33-30(26)27)24(18-36)16-34(31(25)39)20(2)22-10-6-4-7-11-22/h4-13,15-18,20-21,28,38H,14H2,1-3H3/t20-,21-,28?/m0/s1
InChIKeyIQTDXKOFQXGRLP-JZWCYJMLSA-N
MW535.60 g/mol
LogP4.76
Rot. Bonds8

About 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde

4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde (PubChem CID 101008209) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde.

Molecular Properties

Compound Name4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde
PubChem CID101008209
Molecular FormulaC32H29N3O5
Molecular Weight535.60 g/mol
Exact Mass535.21
IUPAC Name4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde
SMILESCC(=O)CC(O)c1cn([C@@H](C)c2ccccc2)c(=O)c2cc3c(=O)n([C@@H](C)c4ccccc4)cc(C=O)c3nc12
InChIInChI=1S/C32H29N3O5/c1-19(37)14-28(38)27-17-35(21(3)23-12-8-5-9-13-23)32(40)26-15-25-29(33-30(26)27)24(18-36)16-34(31(25)39)20(2)22-10-6-4-7-11-22/h4-13,15-18,20-21,28,38H,14H2,1-3H3/t20-,21-,28?/m0/s1
InChIKeyIQTDXKOFQXGRLP-JZWCYJMLSA-N
XLogP4.76
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.60
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde?
The IUPAC name of 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde (CID 101008209) is 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde.
What is the SMILES notation for 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde?
The canonical SMILES for 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde is CC(=O)CC(O)c1cn([C@@H](C)c2ccccc2)c(=O)c2cc3c(=O)n([C@@H](C)c4ccccc4)cc(C=O)c3nc12.
What is the InChIKey of 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde?
The InChIKey is IQTDXKOFQXGRLP-JZWCYJMLSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-19(37)14-28(38)27-17-35(21(3)23-12-8-5-9-13-23)32(40)26-15-25-29(33-30(26)27)24(18-36)16-34(31(25)39)20(2)22-10-6-4-7-11-22/h4-13,15-18,20-21,28,38H,14H2,1-3H3/t20-,21-,28?/m0/s1.
What are the key properties of 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde?
4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde has a molecular weight of 535.60 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-oxobutyl)-1,9-dioxo-2,8-bis[(1S)-1-phenylethyl]pyrido[4,3-b][1,6]naphthyridine-6-carbaldehyde is sourced from PubChem (CID 101008209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).