[8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile

C71H52N14O4 — CID 160991902

IUPAC[8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1.NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1.O=Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N5O.C23H15N5O.C23H16N4O2/c26-25(11-12-25)18-8-6-17(7-9-18)23-19(16-4-2-1-3-5-16)14-20-21(27-23)10-13-30-22(15-31)28-29-24(20)30;24-13-15-6-8-17(9-7-15)22-18(16-4-2-1-3-5-16)12-19-20(25-22)10-11-28-21(14-29)26-27-23(19)28;28-13-15-6-8-17(9-7-15)22-18(16-4-2-1-3-5-16)12-19-20(24-22)10-11-27-21(14-29)25-26-23(19)27/h1-10,13-14,31H,11-12,15,26H2;1-12,29H,14H2;1-13,29H,14H2
InChIKeyTUSWKSVENPEZNP-UHFFFAOYSA-N
MW1165.29 g/mol
LogP11.94
Rot. Bonds11

About [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile

[8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile (PubChem CID 160991902) has the molecular formula C71H52N14O4 and a molecular weight of 1165.29 g/mol. Its IUPAC name is [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile.

Molecular Properties

Compound Name[8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile
PubChem CID160991902
Molecular FormulaC71H52N14O4
Molecular Weight1165.29 g/mol
Exact Mass1164.43
IUPAC Name[8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile
SMILESN#Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1.NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1.O=Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N5O.C23H15N5O.C23H16N4O2/c26-25(11-12-25)18-8-6-17(7-9-18)23-19(16-4-2-1-3-5-16)14-20-21(27-23)10-13-30-22(15-31)28-29-24(20)30;24-13-15-6-8-17(9-7-15)22-18(16-4-2-1-3-5-16)12-19-20(25-22)10-11-28-21(14-29)26-27-23(19)28;28-13-15-6-8-17(9-7-15)22-18(16-4-2-1-3-5-16)12-19-20(24-22)10-11-27-21(14-29)25-26-23(19)27/h1-10,13-14,31H,11-12,15,26H2;1-12,29H,14H2;1-13,29H,14H2
InChIKeyTUSWKSVENPEZNP-UHFFFAOYSA-N
XLogP11.94
TPSA256.81 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.29
LogP ≤ 511.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile?
The IUPAC name of [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile (CID 160991902) is [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile.
What is the SMILES notation for [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile?
The canonical SMILES for [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile is N#Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1.NC1(c2ccc(-c3nc4ccn5c(CO)nnc5c4cc3-c3ccccc3)cc2)CC1.O=Cc1ccc(-c2nc3ccn4c(CO)nnc4c3cc2-c2ccccc2)cc1.
What is the InChIKey of [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile?
The InChIKey is TUSWKSVENPEZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O.C23H15N5O.C23H16N4O2/c26-25(11-12-25)18-8-6-17(7-9-18)23-19(16-4-2-1-3-5-16)14-20-21(27-23)10-13-30-22(15-31)28-29-24(20)30;24-13-15-6-8-17(9-7-15)22-18(16-4-2-1-3-5-16)12-19-20(25-22)10-11-28-21(14-29)26-27-23(19)28;28-13-15-6-8-17(9-7-15)22-18(16-4-2-1-3-5-16)12-19-20(24-22)10-11-27-21(14-29)25-26-23(19)27/h1-10,13-14,31H,11-12,15,26H2;1-12,29H,14H2;1-13,29H,14H2.
What are the key properties of [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile?
[8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile has a molecular weight of 1165.29 g/mol, XLogP of 11.94, 11 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-(1-aminocyclopropyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-3-yl]methanol;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzaldehyde;4-[3-(hydroxymethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]benzonitrile is sourced from PubChem (CID 160991902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).