1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

C23H21N5O2 — CID 159585260

IUPAC1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc(OC)c1C
InChIInChI=1S/C23H21N5O2/c1-13-21(30-4)8-7-16(22(13)25-2)23-18(11-27-28(23)3)14-5-6-15-17(9-14)19(10-24)26-12-20(15)29/h5-9,11H,10,12,24H2,1,3-4H3
InChIKeyLMCNNKXNELALRZ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.57
Rot. Bonds4

About 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one

1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (PubChem CID 159585260) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.

Molecular Properties

Compound Name1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
PubChem CID159585260
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
SMILES[C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc(OC)c1C
InChIInChI=1S/C23H21N5O2/c1-13-21(30-4)8-7-16(22(13)25-2)23-18(11-27-28(23)3)14-5-6-15-17(9-14)19(10-24)26-12-20(15)29/h5-9,11H,10,12,24H2,1,3-4H3
InChIKeyLMCNNKXNELALRZ-UHFFFAOYSA-N
XLogP3.57
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one with MolForge

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Related Compounds

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-[5-(5-cyclopropyloxy-2-fluoro-6-isocyano-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 160980264
1-(aminomethyl)-7-[5-(dimethylamino)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one
CID 162128775
1-(aminomethyl)-7-(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl)-3H-isoquinolin-4-one
CID 159571018
1-(aminomethyl)-7-(5-methoxy-3-pyridinyl)-3H-isoquinolin-4-one
CID 157217123
1-(aminomethyl)-7-[5-(1-isocyanonaphthalen-2-yl)-1,2-thiazol-4-yl]-3H-isoquinolin-4-one
CID 161021173
4-(aminomethyl)-6-[5-(4-chloro-2-isocyano-5-methoxyphenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656098
4-(aminomethyl)-6-[5-(3-cyclopropyl-2-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156655907
1-(aminomethyl)-7-(5-ethyl-7H-cyclopenta[b]pyridin-3-yl)-3H-isoquinolin-4-one
CID 158185494
4-(aminomethyl)-6-[5-(5-isocyano-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656111
1-(aminomethyl)-7-(6-chloroimidazo[1,2-b]pyridazin-3-yl)-3H-isoquinolin-4-one
CID 161233532

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The IUPAC name of 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one (CID 159585260) is 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one.
What is the SMILES notation for 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The canonical SMILES for 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is [C-]#[N+]c1c(-c2c(-c3ccc4c(c3)C(CN)=NCC4=O)cnn2C)ccc(OC)c1C.
What is the InChIKey of 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
The InChIKey is LMCNNKXNELALRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-13-21(30-4)8-7-16(22(13)25-2)23-18(11-27-28(23)3)14-5-6-15-17(9-14)19(10-24)26-12-20(15)29/h5-9,11H,10,12,24H2,1,3-4H3.
What are the key properties of 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one?
1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one has a molecular weight of 399.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-[5-(2-isocyano-4-methoxy-3-methylphenyl)-1-methylpyrazol-4-yl]-3H-isoquinolin-4-one is sourced from PubChem (CID 159585260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).