1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine

C35H32N6 — CID 24968889

IUPAC1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4ccn5c(CN6CCc7ccccc7C6)nnc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C35H32N6/c36-35(17-6-18-35)28-13-11-26(12-14-28)33-29(25-8-2-1-3-9-25)21-30-31(37-33)16-20-41-32(38-39-34(30)41)23-40-19-15-24-7-4-5-10-27(24)22-40/h1-5,7-14,16,20-21H,6,15,17-19,22-23,36H2
InChIKeyRSJXXJQKVYWYFQ-UHFFFAOYSA-N
MW536.68 g/mol
LogP6.51
Rot. Bonds5

About 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine

1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine (PubChem CID 24968889) has the molecular formula C35H32N6 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine
PubChem CID24968889
Molecular FormulaC35H32N6
Molecular Weight536.68 g/mol
Exact Mass536.27
IUPAC Name1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine
SMILESNC1(c2ccc(-c3nc4ccn5c(CN6CCc7ccccc7C6)nnc5c4cc3-c3ccccc3)cc2)CCC1
InChIInChI=1S/C35H32N6/c36-35(17-6-18-35)28-13-11-26(12-14-28)33-29(25-8-2-1-3-9-25)21-30-31(37-33)16-20-41-32(38-39-34(30)41)23-40-19-15-24-7-4-5-10-27(24)22-40/h1-5,7-14,16,20-21H,6,15,17-19,22-23,36H2
InChIKeyRSJXXJQKVYWYFQ-UHFFFAOYSA-N
XLogP6.51
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

Ldn-212854
CID 60182388
4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile
CID 11504922
7-{4-[(4-{4-amino-1H-pyrazolo[3,4-d]pyrimidin-1-yl}piperidin-1-yl)methyl]phenyl}-6-phenylpyrido[2,3-d]pyrimidin-4-amine
CID 11556452
N-methyl-6-phenyl-7-[4-({4-[5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyrido[2,3-d]pyrimidin-2-amine
CID 11664023
3-[cis-3-(4-Methylpiperazin-1-yl)cyclobutyl]-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 16214946
4-[6-[4-(4-Methylpiperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
CID 60182364
1-[(4-aminocyclohexyl)methyl]-N-(3-phenylpropyl)-3-(6-piperazin-1-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212505
1-[(4-aminocyclohexyl)methyl]-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 68212509
1-(4-Piperidylmethyl)-3-(3-quinolyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 68263732

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?
The IUPAC name of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine (CID 24968889) is 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine.
What is the SMILES notation for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?
The canonical SMILES for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine is NC1(c2ccc(-c3nc4ccn5c(CN6CCc7ccccc7C6)nnc5c4cc3-c3ccccc3)cc2)CCC1.
What is the InChIKey of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?
The InChIKey is RSJXXJQKVYWYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6/c36-35(17-6-18-35)28-13-11-26(12-14-28)33-29(25-8-2-1-3-9-25)21-30-31(37-33)16-20-41-32(38-39-34(30)41)23-40-19-15-24-7-4-5-10-27(24)22-40/h1-5,7-14,16,20-21H,6,15,17-19,22-23,36H2.
What are the key properties of 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine?
1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine has a molecular weight of 536.68 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-9-phenyl-[1,2,4]triazolo[3,4-f][1,6]naphthyridin-8-yl]phenyl]cyclobutan-1-amine is sourced from PubChem (CID 24968889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).