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

C30H35N7O2 — CID 147924108

IUPAC1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CN5CCOCC5)ccc4cn3)ccn2)C1
InChIInChI=1S/C30H35N7O2/c1-34(2)26-18-37(19-26)30-14-22(6-7-31-30)29(38)15-25-13-24-12-21(4-5-23(24)16-32-25)27-17-33-35(3)28(27)20-36-8-10-39-11-9-36/h4-7,12-14,16-17,26H,8-11,15,18-20H2,1-3H3
InChIKeyIIPBONAHYUZWTO-UHFFFAOYSA-N
MW525.66 g/mol
LogP3.04
Rot. Bonds8

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

1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 147924108) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)azetidin-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-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID147924108
Molecular FormulaC30H35N7O2
Molecular Weight525.66 g/mol
Exact Mass525.29
IUPAC Name1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CN5CCOCC5)ccc4cn3)ccn2)C1
InChIInChI=1S/C30H35N7O2/c1-34(2)26-18-37(19-26)30-14-22(6-7-31-30)29(38)15-25-13-24-12-21(4-5-23(24)16-32-25)27-17-33-35(3)28(27)20-36-8-10-39-11-9-36/h4-7,12-14,16-17,26H,8-11,15,18-20H2,1-3H3
InChIKeyIIPBONAHYUZWTO-UHFFFAOYSA-N
XLogP3.04
TPSA79.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Cirtuvivint
CID 132056570
[5-Amino-8-[4-(1-methylpyrazol-4-yl)phenyl]-1,6-naphthyridin-2-yl]-(3-methoxyazetidin-1-yl)methanone
CID 118660867
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
CID 16734878
N-[(1,2-Dihydro-1,6-dimethyl-2-oxo-4-propyl-3-pyridinyl)methyl]-N-methyl-1-(1-methylethyl)-6-[6-[4-(1-methylethyl)-1-piperazinyl]-3-pyridinyl]-1H-indazole-4-carboxamide
CID 91691116
[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
(-)-[2-{[3-(4-Fluorophenyl)-1H-pyrazol-1-yl]methyl}-1,3-oxazinan-3-yl][5-methyl-2-(pyrimidin-2-yl)phenyl]methanone
CID 118020586
2-[4-(dimethylamino)piperidin-1-yl]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056550
[(2S)-2-[[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazinan-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 156018610
2-Tert-butyl-1'-[1-(ethylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968055
2'-(tert-butyl)-1-(1-(tert-butylamino)isoquinoline-7-carbonyl)-4',6'-dihydrospiro[piperidine-4,5'-pyrazolo[3,4-c]pyridin]-7'(2'H)-one
CID 67491692
[2-[[3-(5-Fluoro-2-pyridinyl)pyrazol-1-yl]methyl]-1,3-oxazolidin-3-yl]-(5-methyl-2-pyrimidin-2-ylphenyl)methanone
CID 72703163

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)azetidin-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-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 147924108) is 1-[2-[3-(dimethylamino)azetidin-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-(dimethylamino)azetidin-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-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is CN(C)C1CN(c2cc(C(=O)Cc3cc4cc(-c5cnn(C)c5CN5CCOCC5)ccc4cn3)ccn2)C1.
What is the InChIKey of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is IIPBONAHYUZWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-34(2)26-18-37(19-26)30-14-22(6-7-31-30)29(38)15-25-13-24-12-21(4-5-23(24)16-32-25)27-17-33-35(3)28(27)20-36-8-10-39-11-9-36/h4-7,12-14,16-17,26H,8-11,15,18-20H2,1-3H3.
What are the key properties of 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 525.66 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(dimethylamino)azetidin-1-yl]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 147924108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).