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

C31H29N3O3 — CID 174504569

IUPAC2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESCOc1cc(CNCc2ccc(-c3nc4c(cc3-c3ccccc3)C(C=O)NC=C4)cc2)cc(OC)c1
InChIInChI=1S/C31H29N3O3/c1-36-25-14-22(15-26(16-25)37-2)19-32-18-21-8-10-24(11-9-21)31-27(23-6-4-3-5-7-23)17-28-29(34-31)12-13-33-30(28)20-35/h3-17,20,30,32-33H,18-19H2,1-2H3
InChIKeyFAEXNYYETLPIIA-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.54
Rot. Bonds9

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

2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (PubChem CID 174504569) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
PubChem CID174504569
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde
SMILESCOc1cc(CNCc2ccc(-c3nc4c(cc3-c3ccccc3)C(C=O)NC=C4)cc2)cc(OC)c1
InChIInChI=1S/C31H29N3O3/c1-36-25-14-22(15-26(16-25)37-2)19-32-18-21-8-10-24(11-9-21)31-27(23-6-4-3-5-7-23)17-28-29(34-31)12-13-33-30(28)20-35/h3-17,20,30,32-33H,18-19H2,1-2H3
InChIKeyFAEXNYYETLPIIA-UHFFFAOYSA-N
XLogP5.54
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The IUPAC name of 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde (CID 174504569) is 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The canonical SMILES for 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is COc1cc(CNCc2ccc(-c3nc4c(cc3-c3ccccc3)C(C=O)NC=C4)cc2)cc(OC)c1.
What is the InChIKey of 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
The InChIKey is FAEXNYYETLPIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c1-36-25-14-22(15-26(16-25)37-2)19-32-18-21-8-10-24(11-9-21)31-27(23-6-4-3-5-7-23)17-28-29(34-31)12-13-33-30(28)20-35/h3-17,20,30,32-33H,18-19H2,1-2H3.
What are the key properties of 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde?
2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde has a molecular weight of 491.59 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3,5-dimethoxyphenyl)methylamino]methyl]phenyl]-3-phenyl-5,6-dihydro-1,6-naphthyridine-5-carbaldehyde is sourced from PubChem (CID 174504569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).