1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

C22H16N6OS — CID 162144609

IUPAC1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc2ncsc12
InChIInChI=1S/C22H16N6OS/c1-24-20-14(5-6-17-22(20)30-11-26-17)21-16(9-27-28(21)2)12-3-4-13-15(7-12)18(8-23)25-10-19(13)29/h3-7,9,11H,8,10,23H2,2H3
InChIKeyNLRFWLYNOFTPRB-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.86
Rot. Bonds3

About 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (PubChem CID 162144609) has the molecular formula C22H16N6OS and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
PubChem CID162144609
Molecular FormulaC22H16N6OS
Molecular Weight412.48 g/mol
Exact Mass412.11
IUPAC Name1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc2ncsc12
InChIInChI=1S/C22H16N6OS/c1-24-20-14(5-6-17-22(20)30-11-26-17)21-16(9-27-28(21)2)12-3-4-13-15(7-12)18(8-23)25-10-19(13)29/h3-7,9,11H,8,10,23H2,2H3
InChIKeyNLRFWLYNOFTPRB-UHFFFAOYSA-N
XLogP3.86
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (CID 162144609) is 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc2ncsc12.
What is the InChIKey of 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The InChIKey is NLRFWLYNOFTPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6OS/c1-24-20-14(5-6-17-22(20)30-11-26-17)21-16(9-27-28(21)2)12-3-4-13-15(7-12)18(8-23)25-10-19(13)29/h3-7,9,11H,8,10,23H2,2H3.
What are the key properties of 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one has a molecular weight of 412.48 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(7-isocyano-1,3-benzothiazol-6-yl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is sourced from PubChem (CID 162144609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).