3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol

C32H27N5O2 — CID 44547441

IUPAC3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol
SMILESCC1(O)CC(N)(c2ccc(-c3nc4ccc5nnc(-c6cccc(O)c6)n5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C32H27N5O2/c1-31(39)18-32(33,19-31)23-12-10-21(11-13-23)29-25(20-6-3-2-4-7-20)17-27-26(34-29)14-15-28-35-36-30(37(27)28)22-8-5-9-24(38)16-22/h2-17,38-39H,18-19,33H2,1H3
InChIKeyJKVAMAOGRKDLGG-UHFFFAOYSA-N
MW513.60 g/mol
LogP5.68
Rot. Bonds4

About 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol

3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol (PubChem CID 44547441) has the molecular formula C32H27N5O2 and a molecular weight of 513.60 g/mol. Its IUPAC name is 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol.

Molecular Properties

Compound Name3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol
PubChem CID44547441
Molecular FormulaC32H27N5O2
Molecular Weight513.60 g/mol
Exact Mass513.22
IUPAC Name3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol
SMILESCC1(O)CC(N)(c2ccc(-c3nc4ccc5nnc(-c6cccc(O)c6)n5c4cc3-c3ccccc3)cc2)C1
InChIInChI=1S/C32H27N5O2/c1-31(39)18-32(33,19-31)23-12-10-21(11-13-23)29-25(20-6-3-2-4-7-20)17-27-26(34-29)14-15-28-35-36-30(37(27)28)22-8-5-9-24(38)16-22/h2-17,38-39H,18-19,33H2,1H3
InChIKeyJKVAMAOGRKDLGG-UHFFFAOYSA-N
XLogP5.68
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.60
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol?
The IUPAC name of 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol (CID 44547441) is 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol.
What is the SMILES notation for 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol?
The canonical SMILES for 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol is CC1(O)CC(N)(c2ccc(-c3nc4ccc5nnc(-c6cccc(O)c6)n5c4cc3-c3ccccc3)cc2)C1.
What is the InChIKey of 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol?
The InChIKey is JKVAMAOGRKDLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N5O2/c1-31(39)18-32(33,19-31)23-12-10-21(11-13-23)29-25(20-6-3-2-4-7-20)17-27-26(34-29)14-15-28-35-36-30(37(27)28)22-8-5-9-24(38)16-22/h2-17,38-39H,18-19,33H2,1H3.
What are the key properties of 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol?
3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol has a molecular weight of 513.60 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(1-amino-3-hydroxy-3-methylcyclobutyl)phenyl]-8-phenyl-[1,2,4]triazolo[4,3-a][1,5]naphthyridin-1-yl]phenol is sourced from PubChem (CID 44547441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).