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

C32H31N5O3 — CID 10208836

IUPACN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40)
InChIKeyCJOJOYQRRPMMFM-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.10
Rot. Bonds10

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

N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (PubChem CID 10208836) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
PubChem CID10208836
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC NameN-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide
SMILESCCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1
InChIInChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40)
InChIKeyCJOJOYQRRPMMFM-UHFFFAOYSA-N
XLogP5.10
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(S)-N-[1-Amino-3-(4-hydroxyphenyl)-1-oxo-2-propyl]-5-[1-[4-(tert-butyl)phenyl]-3-(3-pyridyl)-5-pyrazolyl]pentanamide
CID 9915237
N-[1-(4-hydroxyphenyl)-4,5,6,7-tetrahydroindazol-4-yl]pyridine-2-carboxamide
CID 50898225
6-(2-Ethyl-4-Hydroxyphenyl)-N-(6-Methylpyridin-3-Yl)-1h-Indazole-3-Carboxamide
CID 135567295
(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345931
(S)-N-(1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-5-(1-(4-tert-butylphenyl)-3-(pyridin-4-yl)-1H-pyrazol-5-yl)pentanamide
CID 44440746
N-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)-3-(1-(4-tert-butylphenyl)-3-(isoquinolin-3-yl)-1H-pyrazol-5-yl)benzamide
CID 44440748
3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-2-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide
CID 135796852
N-[6-(4-hydroxyphenyl)-1H-indazol-4-yl]pyridine-2-carboxamide
CID 135927897
3-[4-(4-hydroxyphenyl)phenyl]-N-(pyridin-4-ylmethyl)-1,4-dihydroindeno[2,1-d]pyrazole-6-carboxamide
CID 136060555
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-oxo-3-phenyl-1-(quinolin-5-ylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 44345730
N-(4-hydroxyphenethyl)-5-(1-(4-tert-butylphenyl)-3-(pyridin-3-yl)-1H-pyrazol-5-yl)pentanamide
CID 44440754
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]benzamide
CID 72705271

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The IUPAC name of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide (CID 10208836) is N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide.
What is the SMILES notation for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The canonical SMILES for N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is CCCCn1nc(-c2cc3ccccc3cn2)cc1-c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(N)=O)cc1.
What is the InChIKey of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
The InChIKey is CJOJOYQRRPMMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-2-3-16-37-30(19-28(36-37)27-18-24-6-4-5-7-25(24)20-34-27)22-10-12-23(13-11-22)32(40)35-29(31(33)39)17-21-8-14-26(38)15-9-21/h4-15,18-20,29,38H,2-3,16-17H2,1H3,(H2,33,39)(H,35,40).
What are the key properties of N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide?
N-[1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide has a molecular weight of 533.63 g/mol, XLogP of 5.10, 10 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]-4-(1-butyl-3-isoquinolin-3-ylpyrazol-5-yl)benzamide is sourced from PubChem (CID 10208836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).