(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine

C23H21N5O — CID 146268197

IUPAC(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine
SMILESCC(N)c1cc2cccc(C#Cc3cnn(C)c3)c2/c(=N\O)n1-c1ccccc1
InChIInChI=1S/C23H21N5O/c1-16(24)21-13-19-8-6-7-18(12-11-17-14-25-27(2)15-17)22(19)23(26-29)28(21)20-9-4-3-5-10-20/h3-10,13-16,29H,24H2,1-2H3/b26-23+
InChIKeyXPGUZEFOBPWHCN-WNAAXNPUSA-N
MW383.46 g/mol
LogP3.07
Rot. Bonds2

About (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine

(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine (PubChem CID 146268197) has the molecular formula C23H21N5O and a molecular weight of 383.46 g/mol. Its IUPAC name is (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine
PubChem CID146268197
Molecular FormulaC23H21N5O
Molecular Weight383.46 g/mol
Exact Mass383.17
IUPAC Name(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine
SMILESCC(N)c1cc2cccc(C#Cc3cnn(C)c3)c2/c(=N\O)n1-c1ccccc1
InChIInChI=1S/C23H21N5O/c1-16(24)21-13-19-8-6-7-18(12-11-17-14-25-27(2)15-17)22(19)23(26-29)28(21)20-9-4-3-5-10-20/h3-10,13-16,29H,24H2,1-2H3/b26-23+
InChIKeyXPGUZEFOBPWHCN-WNAAXNPUSA-N
XLogP3.07
TPSA81.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1S)-1-aminoethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 126716265
3-[(1S)-1-aminoethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 66608768
3-[1-[1-(3-amino-5-methoxypyrazin-2-yl)ethenylamino]ethyl]-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-one
CID 134295330
8-[2-(1-methylpyrazol-4-yl)ethynyl]-3-[(1R)-1-[1-(1,6-naphthyridin-8-yl)ethenylamino]ethyl]-2-phenylisoquinolin-1-one
CID 118298937
3-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]pyrazine-2-carboxamide
CID 121259134
2-amino-5,7-dimethyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118033256
2-amino-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118004135
2,5-dimethyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032078
6-methyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[5,1-f][1,2,4]triazine-5-carboxamide
CID 158488363
7-amino-N-[(1R)-1-[7-[2-(1-methylpyrazol-4-yl)ethynyl]-1-phenylindol-2-yl]ethyl]-1,6-naphthyridine-8-carboxamide
CID 121259132
N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenyl-1-sulfanylideneisoquinolin-3-yl]ethyl]-2-(sulfamoylamino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 175817593
N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
CID 118441857

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine (CID 146268197) is (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine is CC(N)c1cc2cccc(C#Cc3cnn(C)c3)c2/c(=N\O)n1-c1ccccc1.
What is the InChIKey of (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine?
The InChIKey is XPGUZEFOBPWHCN-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H21N5O/c1-16(24)21-13-19-8-6-7-18(12-11-17-14-25-27(2)15-17)22(19)23(26-29)28(21)20-9-4-3-5-10-20/h3-10,13-16,29H,24H2,1-2H3/b26-23+.
What are the key properties of (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine?
(NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine has a molecular weight of 383.46 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-(1-aminoethyl)-8-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylisoquinolin-1-ylidene]hydroxylamine is sourced from PubChem (CID 146268197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).