2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde

C28H23N3O2 — CID 174504552

IUPAC2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C28H23N3O2/c32-18-27-25-16-24(20-4-2-1-3-5-20)28(31-26(25)14-15-29-27)21-8-6-19(7-9-21)17-30-22-10-12-23(33)13-11-22/h1-16,18,27,29-30,33H,17H2
InChIKeyWTUJZFRVIISEPT-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.55
Rot. Bonds6

About 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde

2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (PubChem CID 174504552) has the molecular formula C28H23N3O2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
PubChem CID174504552
Molecular FormulaC28H23N3O2
Molecular Weight433.51 g/mol
Exact Mass433.18
IUPAC Name2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C28H23N3O2/c32-18-27-25-16-24(20-4-2-1-3-5-20)28(31-26(25)14-15-29-27)21-8-6-19(7-9-21)17-30-22-10-12-23(33)13-11-22/h1-16,18,27,29-30,33H,17H2
InChIKeyWTUJZFRVIISEPT-UHFFFAOYSA-N
XLogP5.55
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The IUPAC name of 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (CID 174504552) is 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The canonical SMILES for 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is O=CC1NC=Cc2nc(-c3ccc(CNc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21.
What is the InChIKey of 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The InChIKey is WTUJZFRVIISEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O2/c32-18-27-25-16-24(20-4-2-1-3-5-20)28(31-26(25)14-15-29-27)21-8-6-19(7-9-21)17-30-22-10-12-23(33)13-11-22/h1-16,18,27,29-30,33H,17H2.
What are the key properties of 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde has a molecular weight of 433.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxyanilino)methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is sourced from PubChem (CID 174504552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).