N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide

C29H31N7O — CID 86344930

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(C)C)n3)cc2)c1
InChIInChI=1S/C29H31N7O/c1-19(2)27-26(29(37)32-14-23-8-9-25-24(12-23)10-11-31-28(25)30)18-36(34-27)17-22-6-4-21(5-7-22)16-35-15-20(3)13-33-35/h4-13,15,18-19H,14,16-17H2,1-3H3,(H2,30,31)(H,32,37)
InChIKeyURCKKASOEPCAIT-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.67
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide (PubChem CID 86344930) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide
PubChem CID86344930
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(C)C)n3)cc2)c1
InChIInChI=1S/C29H31N7O/c1-19(2)27-26(29(37)32-14-23-8-9-25-24(12-23)10-11-31-28(25)30)18-36(34-27)17-22-6-4-21(5-7-22)16-35-15-20(3)13-33-35/h4-13,15,18-19H,14,16-17H2,1-3H3,(H2,30,31)(H,32,37)
InChIKeyURCKKASOEPCAIT-UHFFFAOYSA-N
XLogP4.67
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.67
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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide (CID 86344930) is N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C(C)C)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide?
The InChIKey is URCKKASOEPCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-19(2)27-26(29(37)32-14-23-8-9-25-24(12-23)10-11-31-28(25)30)18-36(34-27)17-22-6-4-21(5-7-22)16-35-15-20(3)13-33-35/h4-13,15,18-19H,14,16-17H2,1-3H3,(H2,30,31)(H,32,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide has a molecular weight of 493.62 g/mol, XLogP of 4.67, 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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-3-propan-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 86344930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).