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

C39H37N5O3 — CID 10168057

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3cnc4ccccc4c3)cc2-c2cccc(C(=O)NC(Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIInChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-34(43-44)30-20-27-7-4-5-10-33(27)41-23-30)28-8-6-9-29(21-28)38(47)42-35(37(40)46)19-25-13-17-32(45)18-14-25/h4-18,20-23,35,45H,19,24H2,1-3H3,(H2,40,46)(H,42,47)
InChIKeyWVYNRUVYPVIPOC-UHFFFAOYSA-N
MW623.76 g/mol
LogP6.64
Rot. Bonds9

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

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide (PubChem CID 10168057) has the molecular formula C39H37N5O3 and a molecular weight of 623.76 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide
PubChem CID10168057
Molecular FormulaC39H37N5O3
Molecular Weight623.76 g/mol
Exact Mass623.29
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide
SMILESCC(C)(C)c1ccc(Cn2nc(-c3cnc4ccccc4c3)cc2-c2cccc(C(=O)NC(Cc3ccc(O)cc3)C(N)=O)c2)cc1
InChIInChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-34(43-44)30-20-27-7-4-5-10-33(27)41-23-30)28-8-6-9-29(21-28)38(47)42-35(37(40)46)19-25-13-17-32(45)18-14-25/h4-18,20-23,35,45H,19,24H2,1-3H3,(H2,40,46)(H,42,47)
InChIKeyWVYNRUVYPVIPOC-UHFFFAOYSA-N
XLogP6.64
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.76
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide (CID 10168057) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide is CC(C)(C)c1ccc(Cn2nc(-c3cnc4ccccc4c3)cc2-c2cccc(C(=O)NC(Cc3ccc(O)cc3)C(N)=O)c2)cc1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
The InChIKey is WVYNRUVYPVIPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O3/c1-39(2,3)31-15-11-26(12-16-31)24-44-36(22-34(43-44)30-20-27-7-4-5-10-33(27)41-23-30)28-8-6-9-29(21-28)38(47)42-35(37(40)46)19-25-13-17-32(45)18-14-25/h4-18,20-23,35,45H,19,24H2,1-3H3,(H2,40,46)(H,42,47).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide has a molecular weight of 623.76 g/mol, XLogP of 6.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-[1-[(4-tert-butylphenyl)methyl]-3-quinolin-3-ylpyrazol-5-yl]benzamide is sourced from PubChem (CID 10168057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).