1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

C28H31N7O2 — CID 147068413

IUPAC1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N)C5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C28H31N7O2/c1-33-26(18-34-6-8-37-9-7-34)25(15-32-33)19-2-3-21-14-31-24(11-22(21)10-19)13-27(36)20-4-5-30-28(12-20)35-16-23(29)17-35/h2-5,10-12,14-15,23H,6-9,13,16-18,29H2,1H3
InChIKeyBEOIRSITDPMHOT-UHFFFAOYSA-N
MW497.60 g/mol
LogP2.44
Rot. Bonds7

About 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone

1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 147068413) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID147068413
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC Name1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N)C5)c4)cc3c2)c1CN1CCOCC1
InChIInChI=1S/C28H31N7O2/c1-33-26(18-34-6-8-37-9-7-34)25(15-32-33)19-2-3-21-14-31-24(11-22(21)10-19)13-27(36)20-4-5-30-28(12-20)35-16-23(29)17-35/h2-5,10-12,14-15,23H,6-9,13,16-18,29H2,1H3
InChIKeyBEOIRSITDPMHOT-UHFFFAOYSA-N
XLogP2.44
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone with MolForge

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Related Compounds

Cirtuvivint
CID 132056570
Gsk 343
CID 71268957
[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660867
N-[(1,2-Dihydro-6-methyl-2-oxo-4-propyl-3-pyridinyl)methyl]-1-(1-methylethyl)-6-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 54596764
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
CID 16734878
1-(1-methylethyl)-N-[(6-methyl-2-oxo-4-propyl-1,2-dihydro-3-pyridinyl)methyl]-6-[6-(1-piperazinyl)-3-pyridinyl]-1H-indazole-4-carboxamide
CID 53492732
2-Tert-butyl-1'-[1-(methylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968003
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1-propan-2-ylindazole-4-carboxamide
CID 67466175
1-[(2S)-butan-2-yl]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(6-piperazin-1-yl-3-pyridinyl)indazole-4-carboxamide
CID 118133664
(1-amino-4-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)isoquinolin-6-yl) (3-methoxyazetidin-1-yl)methanone
CID 118660591
[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-morpholin-4-ylmethanone
CID 118660788
(5-amino-8-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridin-2-yl)(3-methoxy-3-methylazetidin-1-yl)methanone
CID 118660866

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 147068413) is 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.
What is the SMILES notation for 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is Cn1ncc(-c2ccc3cnc(CC(=O)c4ccnc(N5CC(N)C5)c4)cc3c2)c1CN1CCOCC1.
What is the InChIKey of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is BEOIRSITDPMHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-33-26(18-34-6-8-37-9-7-34)25(15-32-33)19-2-3-21-14-31-24(11-22(21)10-19)13-27(36)20-4-5-30-28(12-20)35-16-23(29)17-35/h2-5,10-12,14-15,23H,6-9,13,16-18,29H2,1H3.
What are the key properties of 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 497.60 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminoazetidin-1-yl)-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147068413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).