propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate

C21H18N4O5 — CID 146523005

IUPACpropan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1ncc(C#CCOc2ccc(C#N)cc2)cc1N=O
InChIInChI=1S/C21H18N4O5/c1-14(2)30-19(26)13-24-21(27)20-18(25-28)10-16(12-23-20)4-3-9-29-17-7-5-15(11-22)6-8-17/h5-8,10,12,14H,9,13H2,1-2H3,(H,24,27)
InChIKeyFVCDFZAKXLQCLS-UHFFFAOYSA-N
MW406.40 g/mol
LogP2.46
Rot. Bonds7

About propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate

propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate (PubChem CID 146523005) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate
PubChem CID146523005
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Namepropan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)c1ncc(C#CCOc2ccc(C#N)cc2)cc1N=O
InChIInChI=1S/C21H18N4O5/c1-14(2)30-19(26)13-24-21(27)20-18(25-28)10-16(12-23-20)4-3-9-29-17-7-5-15(11-22)6-8-17/h5-8,10,12,14H,9,13H2,1-2H3,(H,24,27)
InChIKeyFVCDFZAKXLQCLS-UHFFFAOYSA-N
XLogP2.46
TPSA130.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate with MolForge

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Related Compounds

5-[3-(4-chlorophenoxy)prop-1-ynyl]-N-[2-(dimethylamino)-2-oxoethyl]-3-hydroxypyridine-2-carboxamide
CID 129027096
2-[[5-[3-(4-formylphenoxy)prop-1-ynyl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 129027280
N-ethyl-3-hydroxy-5-(3-naphthalen-2-yloxyprop-1-ynyl)pyridine-2-carboxamide
CID 146522303
2-[[3-hydroxy-5-[3-[2-(trifluoromethyl)phenoxy]prop-1-ynyl]pyridine-2-carbonyl]amino]acetic acid
CID 162646726
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 7884711
4-cyano-N-(4-pyridin-3-yloxybut-2-ynyl)benzamide
CID 90579015
propan-2-yl N-(5-cyano-2-pyridinyl)carbamate
CID 62353732
(4-cyanophenyl) 2-benzamidoacetate
CID 23275633
[(1S)-1-cyanoethyl] 2-[(4-butoxybenzoyl)amino]acetate
CID 7885658
5-cyano-N-(2-propan-2-yloxyethyl)pyridine-2-carboxamide
CID 104578528
6-(4-cyanoanilino)-N-(4-ethoxyphenyl)pyrimidine-4-carboxamide
CID 109359086

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate (CID 146523005) is propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate is CC(C)OC(=O)CNC(=O)c1ncc(C#CCOc2ccc(C#N)cc2)cc1N=O.
What is the InChIKey of propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate?
The InChIKey is FVCDFZAKXLQCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c1-14(2)30-19(26)13-24-21(27)20-18(25-28)10-16(12-23-20)4-3-9-29-17-7-5-15(11-22)6-8-17/h5-8,10,12,14H,9,13H2,1-2H3,(H,24,27).
What are the key properties of propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate?
propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate has a molecular weight of 406.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[5-[3-(4-cyanophenoxy)prop-1-ynyl]-3-nitrosopyridine-2-carbonyl]amino]acetate is sourced from PubChem (CID 146523005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).