N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide

C39H37N5O3 — CID 22385799

IUPACN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)NC(=O)C(N)Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-35(43-44)34-21-27-7-4-5-8-30(27)23-41-34)28-9-6-10-29(20-28)37(46)42-38(47)33(40)19-25-13-17-32(45)18-14-25/h4-18,20-23,33,45H,19,24,40H2,1-3H3,(H,42,46,47)
InChIKeyLVIHJPZRDLRUHB-UHFFFAOYSA-N
MW623.76 g/mol
LogP6.64
Rot. Bonds8

About N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide (PubChem CID 22385799) has the molecular formula C39H37N5O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide
PubChem CID22385799
Molecular FormulaC39H37N5O3
Molecular Weight623.76 g/mol
Exact Mass623.29
IUPAC NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)NC(=O)C(N)Cc3ccc(O)cc3)c2)cc1
InChIInChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-35(43-44)34-21-27-7-4-5-8-30(27)23-41-34)28-9-6-10-29(20-28)37(46)42-38(47)33(40)19-25-13-17-32(45)18-14-25/h4-18,20-23,33,45H,19,24,40H2,1-3H3,(H,42,46,47)
InChIKeyLVIHJPZRDLRUHB-UHFFFAOYSA-N
XLogP6.64
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide (CID 22385799) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(Cn2nc(-c3cc4ccccc4cn3)cc2-c2cccc(C(=O)NC(=O)C(N)Cc3ccc(O)cc3)c2)cc1.
What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
The InChIKey is LVIHJPZRDLRUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-35(43-44)34-21-27-7-4-5-8-30(27)23-41-34)28-9-6-10-29(20-28)37(46)42-38(47)33(40)19-25-13-17-32(45)18-14-25/h4-18,20-23,33,45H,19,24,40H2,1-3H3,(H,42,46,47).
What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide?
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide has a molecular weight of 623.76 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-3-[1-[(4-tert-butylphenyl)methyl]-3-isoquinolin-3-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 22385799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).