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

C29H35N7O2 — CID 153041924

IUPAC1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN(C)CCNc1cc(C(=O)Cc2cc3cc(-c4cnn(C)c4CN4CCOCC4)ccc3cn2)ccn1
InChIInChI=1S/C29H35N7O2/c1-34(2)9-8-31-29-16-22(6-7-30-29)28(37)17-25-15-24-14-21(4-5-23(24)18-32-25)26-19-33-35(3)27(26)20-36-10-12-38-13-11-36/h4-7,14-16,18-19H,8-13,17,20H2,1-3H3,(H,30,31)
InChIKeyVFVZNXJNVGPXJC-UHFFFAOYSA-N
MW513.65 g/mol
LogP3.26
Rot. Bonds10

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

1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (PubChem CID 153041924) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
PubChem CID153041924
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone
SMILESCN(C)CCNc1cc(C(=O)Cc2cc3cc(-c4cnn(C)c4CN4CCOCC4)ccc3cn2)ccn1
InChIInChI=1S/C29H35N7O2/c1-34(2)9-8-31-29-16-22(6-7-30-29)28(37)17-25-15-24-14-21(4-5-23(24)18-32-25)26-19-33-35(3)27(26)20-36-10-12-38-13-11-36/h4-7,14-16,18-19H,8-13,17,20H2,1-3H3,(H,30,31)
InChIKeyVFVZNXJNVGPXJC-UHFFFAOYSA-N
XLogP3.26
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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Gsk 343
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N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]naphthalen-1-yl]-2-oxoacetamide
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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
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2-Tert-butyl-1'-[1-(methylamino)isoquinoline-7-carbonyl]spiro[4,6-dihydropyrazolo[3,4-c]pyridine-5,4'-piperidine]-7-one
CID 56968003
1H-Pyrazolo[3,4-b]pyridine-4-carboxaMide, N-[(1,2-dihydro-4,6-diMethyl-2-oxo-3-pyridinyl)Methyl]-1-(1-Methylethyl)-6-[4-(4-MorpholinylMethyl)phenyl]-
CID 60160559
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[3-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-1-yl]pyridine-3-carboxamide
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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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The IUPAC name of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone (CID 153041924) is 1-[2-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The canonical SMILES for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is CN(C)CCNc1cc(C(=O)Cc2cc3cc(-c4cnn(C)c4CN4CCOCC4)ccc3cn2)ccn1.
What is the InChIKey of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
The InChIKey is VFVZNXJNVGPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-34(2)9-8-31-29-16-22(6-7-30-29)28(37)17-25-15-24-14-21(4-5-23(24)18-32-25)26-19-33-35(3)27(26)20-36-10-12-38-13-11-36/h4-7,14-16,18-19H,8-13,17,20H2,1-3H3,(H,30,31).
What are the key properties of 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone?
1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone has a molecular weight of 513.65 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(dimethylamino)ethylamino]-4-pyridinyl]-2-[6-[1-methyl-5-(morpholin-4-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]ethanone is sourced from PubChem (CID 153041924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).