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

C22H23N7O2 — CID 86343667

IUPAC3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(N)n2)cn1
InChIInChI=1S/C22H23N7O2/c1-2-31-19-6-4-15(11-26-19)12-29-13-18(21(24)28-29)22(30)27-10-14-3-5-17-16(9-14)7-8-25-20(17)23/h3-9,11,13H,2,10,12H2,1H3,(H2,23,25)(H2,24,28)(H,27,30)
InChIKeyPWINZESYUZCYRY-UHFFFAOYSA-N
MW417.47 g/mol
LogP2.37
Rot. Bonds7

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

3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 86343667) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID86343667
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(N)n2)cn1
InChIInChI=1S/C22H23N7O2/c1-2-31-19-6-4-15(11-26-19)12-29-13-18(21(24)28-29)22(30)27-10-14-3-5-17-16(9-14)7-8-25-20(17)23/h3-9,11,13H,2,10,12H2,1H3,(H2,23,25)(H2,24,28)(H,27,30)
InChIKeyPWINZESYUZCYRY-UHFFFAOYSA-N
XLogP2.37
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 86343667) is 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide is CCOc1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(N)n2)cn1.
What is the InChIKey of 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is PWINZESYUZCYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-2-31-19-6-4-15(11-26-19)12-29-13-18(21(24)28-29)22(30)27-10-14-3-5-17-16(9-14)7-8-25-20(17)23/h3-9,11,13H,2,10,12H2,1H3,(H2,23,25)(H2,24,28)(H,27,30).
What are the key properties of 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 417.47 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(1-aminoisoquinolin-6-yl)methyl]-1-[(6-ethoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86343667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).