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

C30H27N3O2 — CID 174518662

IUPAC2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNCCc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C30H27N3O2/c34-20-29-27-18-26(23-4-2-1-3-5-23)30(33-28(27)15-17-32-29)24-10-6-22(7-11-24)19-31-16-14-21-8-12-25(35)13-9-21/h1-13,15,17-18,20,29,31-32,35H,14,16,19H2
InChIKeyRANRTIQUMONQTM-UHFFFAOYSA-N
MW461.57 g/mol
LogP5.27
Rot. Bonds8

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

2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (PubChem CID 174518662) has the molecular formula C30H27N3O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
PubChem CID174518662
Molecular FormulaC30H27N3O2
Molecular Weight461.57 g/mol
Exact Mass461.21
IUPAC Name2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESO=CC1NC=Cc2nc(-c3ccc(CNCCc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21
InChIInChI=1S/C30H27N3O2/c34-20-29-27-18-26(23-4-2-1-3-5-23)30(33-28(27)15-17-32-29)24-10-6-22(7-11-24)19-31-16-14-21-8-12-25(35)13-9-21/h1-13,15,17-18,20,29,31-32,35H,14,16,19H2
InChIKeyRANRTIQUMONQTM-UHFFFAOYSA-N
XLogP5.27
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.57
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The IUPAC name of 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (CID 174518662) is 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The canonical SMILES for 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is O=CC1NC=Cc2nc(-c3ccc(CNCCc4ccc(O)cc4)cc3)c(-c3ccccc3)cc21.
What is the InChIKey of 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The InChIKey is RANRTIQUMONQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O2/c34-20-29-27-18-26(23-4-2-1-3-5-23)30(33-28(27)15-17-32-29)24-10-6-22(7-11-24)19-31-16-14-21-8-12-25(35)13-9-21/h1-13,15,17-18,20,29,31-32,35H,14,16,19H2.
What are the key properties of 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde has a molecular weight of 461.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is sourced from PubChem (CID 174518662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).