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

C32H31N5O3 — CID 22385796

IUPACN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-29(36-37)28-18-24-6-4-5-7-25(24)20-34-28)22-10-12-23(13-11-22)31(39)35-32(40)27(33)17-21-8-14-26(38)15-9-21/h4-15,18-20,27,38H,2-3,16-17,33H2,1H3,(H,35,39,40)
InChIKeyJFAZHJWWPOJMOJ-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.10
Rot. Bonds9

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

N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (PubChem CID 22385796) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
PubChem CID22385796
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC NameN-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1
InChIInChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-29(36-37)28-18-24-6-4-5-7-25(24)20-34-28)22-10-12-23(13-11-22)31(39)35-32(40)27(33)17-21-8-14-26(38)15-9-21/h4-15,18-20,27,38H,2-3,16-17,33H2,1H3,(H,35,39,40)
InChIKeyJFAZHJWWPOJMOJ-UHFFFAOYSA-N
XLogP5.10
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.10
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]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The IUPAC name of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (CID 22385796) is N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.
What is the SMILES notation for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The canonical SMILES for N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)NC(=O)C(N)Cc2ccc(O)cc2)cc1.
What is the InChIKey of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The InChIKey is JFAZHJWWPOJMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-29(36-37)28-18-24-6-4-5-7-25(24)20-34-28)22-10-12-23(13-11-22)31(39)35-32(40)27(33)17-21-8-14-26(38)15-9-21/h4-15,18-20,27,38H,2-3,16-17,33H2,1H3,(H,35,39,40).
What are the key properties of N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
N-[2-amino-3-(4-hydroxyphenyl)propanoyl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide has a molecular weight of 533.63 g/mol, XLogP of 5.10, 9 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]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is sourced from PubChem (CID 22385796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).