7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine

C24H21N3O — CID 155364023

IUPAC7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine
SMILESCc1cc([C@@H](C)C#Cc2ccc(C)c(-c3ccc4ccnc(N)c4c3)c2)no1
InChIInChI=1S/C24H21N3O/c1-15-4-6-18(7-5-16(2)23-12-17(3)28-27-23)13-21(15)20-9-8-19-10-11-26-24(25)22(19)14-20/h4,6,8-14,16H,1-3H3,(H2,25,26)/t16-/m0/s1
InChIKeyJIEIXGNUNISMQD-INIZCTEOSA-N
MW367.45 g/mol
LogP5.24
Rot. Bonds2

About 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine

7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine (PubChem CID 155364023) has the molecular formula C24H21N3O and a molecular weight of 367.45 g/mol. Its IUPAC name is 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine.

Molecular Properties

Compound Name7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine
PubChem CID155364023
Molecular FormulaC24H21N3O
Molecular Weight367.45 g/mol
Exact Mass367.17
IUPAC Name7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine
SMILESCc1cc([C@@H](C)C#Cc2ccc(C)c(-c3ccc4ccnc(N)c4c3)c2)no1
InChIInChI=1S/C24H21N3O/c1-15-4-6-18(7-5-16(2)23-12-17(3)28-27-23)13-21(15)20-9-8-19-10-11-26-24(25)22(19)14-20/h4,6,8-14,16H,1-3H3,(H2,25,26)/t16-/m0/s1
InChIKeyJIEIXGNUNISMQD-INIZCTEOSA-N
XLogP5.24
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine with MolForge

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Related Compounds

7-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-5,6-dihydropyrrolo[1,2-a]imidazol-7-ol
CID 155340520
(3S)-3-[2-[3-(1-aminoisoquinolin-7-yl)-4-methylphenyl]ethynyl]-3-hydroxy-1-(trideuteriomethyl)pyrrolidin-2-one
CID 155340279
7-methylisoquinolin-1-amine
CID 18727905
1-aminoisoquinoline-7-carbonitrile;pentane
CID 178040061
4-[3-(8-aminopyrido[3,4-d]pyrimidin-2-yl)-4-methylphenyl]-N-ethyl-2-hydroxy-N-methylbut-3-ynamide
CID 155364487
7-methylisoquinolin-1-amine;propane
CID 142933220
6-chloro-7-methylisoquinolin-1-amine
CID 21300587
(3R)-3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340543
3-[2-[3-(1-aminoisoquinolin-7-yl)phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 155340546
ethane;7-ethylisoquinolin-1-amine
CID 143545828
5-(1-methylisoquinolin-7-yl)-1H-pyrazol-3-amine
CID 117322043
2-amino-2-(5-methyl-1,2-oxazol-3-yl)ethanol
CID 82417979

Frequently Asked Questions

What is the IUPAC name of 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine?
The IUPAC name of 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine (CID 155364023) is 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine.
What is the SMILES notation for 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine?
The canonical SMILES for 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine is Cc1cc([C@@H](C)C#Cc2ccc(C)c(-c3ccc4ccnc(N)c4c3)c2)no1.
What is the InChIKey of 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine?
The InChIKey is JIEIXGNUNISMQD-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21N3O/c1-15-4-6-18(7-5-16(2)23-12-17(3)28-27-23)13-21(15)20-9-8-19-10-11-26-24(25)22(19)14-20/h4,6,8-14,16H,1-3H3,(H2,25,26)/t16-/m0/s1.
What are the key properties of 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine?
7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine has a molecular weight of 367.45 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methyl-5-[(3S)-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]phenyl]isoquinolin-1-amine is sourced from PubChem (CID 155364023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).