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

C29H25N3O2 — CID 174504563

IUPAC2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNCc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C29H25N3O2/c33-19-28-26-16-25(22-4-2-1-3-5-22)29(32-27(26)14-15-31-28)23-10-6-20(7-11-23)17-30-18-21-8-12-24(34)13-9-21/h1-16,19,28,30-31,34H,17-18H2
InChIKeyFVCBMIHIORUMFJ-UHFFFAOYSA-N
MW447.54 g/mol
LogP5.22
Rot. Bonds7

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

2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (PubChem CID 174504563) has the molecular formula C29H25N3O2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
PubChem CID174504563
Molecular FormulaC29H25N3O2
Molecular Weight447.54 g/mol
Exact Mass447.19
IUPAC Name2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNCc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C29H25N3O2/c33-19-28-26-16-25(22-4-2-1-3-5-22)29(32-27(26)14-15-31-28)23-10-6-20(7-11-23)17-30-18-21-8-12-24(34)13-9-21/h1-16,19,28,30-31,34H,17-18H2
InChIKeyFVCBMIHIORUMFJ-UHFFFAOYSA-N
XLogP5.22
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.54
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The IUPAC name of 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (CID 174504563) is 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The canonical SMILES for 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is O=CC1NC=Cc2nc(-c3ccc(CNCc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21.
What is the InChIKey of 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The InChIKey is FVCBMIHIORUMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O2/c33-19-28-26-16-25(22-4-2-1-3-5-22)29(32-27(26)14-15-31-28)23-10-6-20(7-11-23)17-30-18-21-8-12-24(34)13-9-21/h1-16,19,28,30-31,34H,17-18H2.
What are the key properties of 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde has a molecular weight of 447.54 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is sourced from PubChem (CID 174504563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).