N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide

C28H26N6O2 — CID 121291114

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide
SMILESCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(-c3ccccc3)n2)cn1
InChIInChI=1S/C28H26N6O2/c1-2-36-25-11-9-20(16-31-25)17-34-18-24(26(33-34)21-6-4-3-5-7-21)28(35)32-15-19-8-10-23-22(14-19)12-13-30-27(23)29/h3-14,16,18H,2,15,17H2,1H3,(H2,29,30)(H,32,35)
InChIKeyJZAMENORGXQFAK-UHFFFAOYSA-N
MW478.56 g/mol
LogP4.45
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide (PubChem CID 121291114) has the molecular formula C28H26N6O2 and a molecular weight of 478.56 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide
PubChem CID121291114
Molecular FormulaC28H26N6O2
Molecular Weight478.56 g/mol
Exact Mass478.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide
SMILESCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(-c3ccccc3)n2)cn1
InChIInChI=1S/C28H26N6O2/c1-2-36-25-11-9-20(16-31-25)17-34-18-24(26(33-34)21-6-4-3-5-7-21)28(35)32-15-19-8-10-23-22(14-19)12-13-30-27(23)29/h3-14,16,18H,2,15,17H2,1H3,(H2,29,30)(H,32,35)
InChIKeyJZAMENORGXQFAK-UHFFFAOYSA-N
XLogP4.45
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.56
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide (CID 121291114) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide is CCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(-c3ccccc3)n2)cn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide?
The InChIKey is JZAMENORGXQFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2/c1-2-36-25-11-9-20(16-31-25)17-34-18-24(26(33-34)21-6-4-3-5-7-21)28(35)32-15-19-8-10-23-22(14-19)12-13-30-27(23)29/h3-14,16,18H,2,15,17H2,1H3,(H2,29,30)(H,32,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide has a molecular weight of 478.56 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]-3-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 121291114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).