5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide

C23H20N4O3 — CID 146469220

IUPAC5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide
SMILESCOc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1C#CCCC(=O)NO
InChIInChI=1S/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28)
InChIKeyMBOVVTFPEMRBJD-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.52
Rot. Bonds5

About 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide

5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide (PubChem CID 146469220) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide.

Molecular Properties

Compound Name5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide
PubChem CID146469220
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC Name5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide
SMILESCOc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1C#CCCC(=O)NO
InChIInChI=1S/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28)
InChIKeyMBOVVTFPEMRBJD-UHFFFAOYSA-N
XLogP3.52
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide?
The IUPAC name of 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide (CID 146469220) is 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide.
What is the SMILES notation for 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide?
The canonical SMILES for 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide is COc1ccc(N(C)c2cc(C#N)nc3ccccc23)cc1C#CCCC(=O)NO.
What is the InChIKey of 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide?
The InChIKey is MBOVVTFPEMRBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-27(21-14-17(15-24)25-20-9-5-4-8-19(20)21)18-11-12-22(30-2)16(13-18)7-3-6-10-23(28)26-29/h4-5,8-9,11-14,29H,6,10H2,1-2H3,(H,26,28).
What are the key properties of 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide?
5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide has a molecular weight of 400.44 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(2-cyanoquinolin-4-yl)-methylamino]-2-methoxyphenyl]-N-hydroxypent-4-ynamide is sourced from PubChem (CID 146469220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).