[2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid

C33H30F3N3O4 — CID 171929561

IUPAC[2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3ccnc(CCCOc4ccccc4CO)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29N3O2.C2HF3O2/c32-20-22-12-14-24(15-13-22)31-26(23-7-2-1-3-8-23)19-27-28(33-17-16-29(27)34-31)10-6-18-36-30-11-5-4-9-25(30)21-35;3-2(4,5)1(6)7/h1-5,7-9,11-17,19,35H,6,10,18,20-21,32H2;(H,6,7)
InChIKeyMOJXGDWJJGWHNV-UHFFFAOYSA-N
MW589.61 g/mol
LogP6.56
Rot. Bonds9

About [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid

[2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid (PubChem CID 171929561) has the molecular formula C33H30F3N3O4 and a molecular weight of 589.61 g/mol. Its IUPAC name is [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid
PubChem CID171929561
Molecular FormulaC33H30F3N3O4
Molecular Weight589.61 g/mol
Exact Mass589.22
IUPAC Name[2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid
SMILESNCc1ccc(-c2nc3ccnc(CCCOc4ccccc4CO)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C31H29N3O2.C2HF3O2/c32-20-22-12-14-24(15-13-22)31-26(23-7-2-1-3-8-23)19-27-28(33-17-16-29(27)34-31)10-6-18-36-30-11-5-4-9-25(30)21-35;3-2(4,5)1(6)7/h1-5,7-9,11-17,19,35H,6,10,18,20-21,32H2;(H,6,7)
InChIKeyMOJXGDWJJGWHNV-UHFFFAOYSA-N
XLogP6.56
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 56.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid (CID 171929561) is [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid is NCc1ccc(-c2nc3ccnc(CCCOc4ccccc4CO)c3cc2-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid?
The InChIKey is MOJXGDWJJGWHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2.C2HF3O2/c32-20-22-12-14-24(15-13-22)31-26(23-7-2-1-3-8-23)19-27-28(33-17-16-29(27)34-31)10-6-18-36-30-11-5-4-9-25(30)21-35;3-2(4,5)1(6)7/h1-5,7-9,11-17,19,35H,6,10,18,20-21,32H2;(H,6,7).
What are the key properties of [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid?
[2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid has a molecular weight of 589.61 g/mol, XLogP of 6.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-[4-(aminomethyl)phenyl]-3-phenyl-1,6-naphthyridin-5-yl]propoxy]phenyl]methanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).