N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine

C25H25F3N4O — CID 74538658

IUPACN-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine
SMILESCNc1cc2ccc(C#CCOc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
InChIKeyFTDWSWREBGYXDZ-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.13
Rot. Bonds5

About N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine

N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine (PubChem CID 74538658) has the molecular formula C25H25F3N4O and a molecular weight of 454.50 g/mol. Its IUPAC name is N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine.

Molecular Properties

Compound NameN-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine
PubChem CID74538658
Molecular FormulaC25H25F3N4O
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC NameN-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine
SMILESCNc1cc2ccc(C#CCOc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2cn1
InChIInChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31)
InChIKeyFTDWSWREBGYXDZ-UHFFFAOYSA-N
XLogP4.13
TPSA49.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine with MolForge

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Related Compounds

6-Phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
CID 42618154
7-{3-(Aminomethyl)-4-[(pyridin-3-yl)methoxy]phenyl}-4-methylquinolin-2-amine
CID 146025977
6-[(3R)-1-benzylpiperidin-3-yl]oxyisoquinolin-1-amine
CID 16222356
(S)-6-(1-benzylpiperidine-3-yloxy)isoquinolin-1-yl amine
CID 16222361
(S)-6-(piperidin-3-yloxy)-isoquinolin-1-ylamine
CID 16222570
5-(4-Piperazin-1-ylphenyl)-3-(3-propan-2-yloxyphenyl)pyridin-2-amine
CID 118392559
N-(7-Benzyloxy-isoquinolin-1-yl)-guanidine
CID 44339283
7-(6-amino-3-pyridinyl)-N-[(4-methoxyphenyl)methyl]isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525680
7-(4-Phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525689
7-(3-Phenylmethoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525703
7-(4-Phenoxyphenyl)isoquinolin-1-amine;2,2,2-trifluoroacetic acid
CID 44525707
4-(4-Fluorophenyl)-7-(6-methoxy-3-pyridinyl)isoquinolin-1-amine
CID 44527393

Frequently Asked Questions

What is the IUPAC name of N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine?
The IUPAC name of N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine (CID 74538658) is N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine.
What is the SMILES notation for N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine?
The canonical SMILES for N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine is CNc1cc2ccc(C#CCOc3ccc(CN4CCNCC4)c(C(F)(F)F)c3)cc2cn1.
What is the InChIKey of N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine?
The InChIKey is FTDWSWREBGYXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O/c1-29-24-14-19-5-4-18(13-21(19)16-31-24)3-2-12-33-22-7-6-20(23(15-22)25(26,27)28)17-32-10-8-30-9-11-32/h4-7,13-16,30H,8-12,17H2,1H3,(H,29,31).
What are the key properties of N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine?
N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine has a molecular weight of 454.50 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-[3-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenoxy]prop-1-ynyl]isoquinolin-3-amine is sourced from PubChem (CID 74538658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).