1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one

C24H16N4OS — CID 161021173

IUPAC1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2sncc2-c2ccc3c(c2)C(CN)=NCC3=O)ccc2ccccc12
InChIInChI=1S/C24H16N4OS/c1-26-23-16-5-3-2-4-14(16)6-9-18(23)24-20(12-28-30-24)15-7-8-17-19(10-15)21(11-25)27-13-22(17)29/h2-10,12H,11,13,25H2
InChIKeyZKOXTTIFRMISAK-UHFFFAOYSA-N
MW408.49 g/mol
LogP5.13
Rot. Bonds3

About 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one

1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one (PubChem CID 161021173) has the molecular formula C24H16N4OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
PubChem CID161021173
Molecular FormulaC24H16N4OS
Molecular Weight408.49 g/mol
Exact Mass408.10
IUPAC Name1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2sncc2-c2ccc3c(c2)C(CN)=NCC3=O)ccc2ccccc12
InChIInChI=1S/C24H16N4OS/c1-26-23-16-5-3-2-4-14(16)6-9-18(23)24-20(12-28-30-24)15-7-8-17-19(10-15)21(11-25)27-13-22(17)29/h2-10,12H,11,13,25H2
InChIKeyZKOXTTIFRMISAK-UHFFFAOYSA-N
XLogP5.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 159585260
1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 162144609
1-(aminomethyl)-7-[5-(4-chloro-3-cyclopropyloxy-2-isocyanophenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 160742066
1-(aminomethyl)-7-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one
CID 161233532
1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one
CID 158185494
2,7-dinaphthalen-1-ylfluoren-9-one
CID 146504296
4-(aminomethyl)-6-[3-fluoro-5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656132
2-phenanthren-1-ylfluoren-9-one
CID 90732038
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
CID 57264247
2-[5-(9,10-dioxophenanthren-2-yl)naphthalen-1-yl]phenanthrene-9,10-dione
CID 58300937
2-naphthalen-1-ylanthracene
CID 2748705

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one (CID 161021173) is 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one is [C-]#[N+]c1c(-c2sncc2-c2ccc3c(c2)C(CN)=NCC3=O)ccc2ccccc12.
What is the InChIKey of 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one?
The InChIKey is ZKOXTTIFRMISAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4OS/c1-26-23-16-5-3-2-4-14(16)6-9-18(23)24-20(12-28-30-24)15-7-8-17-19(10-15)21(11-25)27-13-22(17)29/h2-10,12H,11,13,25H2.
What are the key properties of 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one?
1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one has a molecular weight of 408.49 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one is sourced from PubChem (CID 161021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).