[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone

C23H21N5O — CID 118660637

IUPAC[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)cc34)cc2)cn1
InChIInChI=1S/C23H21N5O/c1-27-14-18(12-26-27)15-3-5-16(6-4-15)21-13-25-22(24)19-8-7-17(11-20(19)21)23(29)28-9-2-10-28/h3-8,11-14H,2,9-10H2,1H3,(H2,24,25)
InChIKeyPKVBYJSJCFQYQW-UHFFFAOYSA-N
MW383.46 g/mol
LogP3.73
Rot. Bonds3

About [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone

[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone (PubChem CID 118660637) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone.

Molecular Properties

Compound Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone
PubChem CID118660637
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone
SMILESCn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)cc34)cc2)cn1
InChIInChI=1S/C23H21N5O/c1-27-14-18(12-26-27)15-3-5-16(6-4-15)21-13-25-22(24)19-8-7-17(11-20(19)21)23(29)28-9-2-10-28/h3-8,11-14H,2,9-10H2,1H3,(H2,24,25)
InChIKeyPKVBYJSJCFQYQW-UHFFFAOYSA-N
XLogP3.73
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azetidin-1-yl-[3-[4-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]methanone
CID 137490311
[1-amino-4-[4-(1H-pyrazol-4-yl)phenyl]isoquinolin-6-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 118669712
(3-fluoro-3-methylazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]methanone
CID 118660824
(3-amino-4-methylphenyl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidin-1-yl]methanone
CID 118143965
(3-methoxyazetidin-1-yl)-[4-[4-(1-methylpyrazol-4-yl)phenyl]quinolin-6-yl]methanone
CID 137490309
[6-[4-(1-methylpyrazol-4-yl)phenyl]quinolin-4-yl]-piperidin-1-ylmethanone
CID 137490340
(3-amino-4-methoxyphenyl)-[3-[4-(1-methylpyrazol-4-yl)phenyl]azetidin-1-yl]methanone
CID 118144169
2-amino-N-[(3R)-1-[4-(2,4-difluorophenyl)benzoyl]pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 139580522
azetidin-1-yl-[6-[4-(2,3-diamino-4-pyridinyl)pyrazol-1-yl]-3-pyridinyl]methanone
CID 163211459
3-(1-methylpyrazol-4-yl)-N-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 169417027
2-amino-N-[(3R)-1-(3-methyl-4-phenylbenzoyl)pyrrolidin-3-yl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 142326268
2-[5-amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]morpholine-4-carbaldehyde
CID 118660786

Frequently Asked Questions

What is the IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone?
The IUPAC name of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone (CID 118660637) is [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone.
What is the SMILES notation for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone?
The canonical SMILES for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone is Cn1cc(-c2ccc(-c3cnc(N)c4ccc(C(=O)N5CCC5)cc34)cc2)cn1.
What is the InChIKey of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone?
The InChIKey is PKVBYJSJCFQYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O/c1-27-14-18(12-26-27)15-3-5-16(6-4-15)21-13-25-22(24)19-8-7-17(11-20(19)21)23(29)28-9-2-10-28/h3-8,11-14H,2,9-10H2,1H3,(H2,24,25).
What are the key properties of [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone?
[1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone has a molecular weight of 383.46 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-[4-(1-methylpyrazol-4-yl)phenyl]isoquinolin-6-yl]-(azetidin-1-yl)methanone is sourced from PubChem (CID 118660637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).