4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile

C32H31N5O3 — CID 58073339

IUPAC4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(c5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H31N5O3/c1-34-26-5-9-28(10-6-26)40-29-14-18-37(19-15-29)32(39)30-11-4-25(22-35-30)31(38)20-23-12-16-36(17-13-23)27-7-2-24(21-33)3-8-27/h2-11,22-23,29H,12-20H2
InChIKeyPZZJJIYOMBONFH-UHFFFAOYSA-N
MW533.63 g/mol
LogP5.68
Rot. Bonds7

About 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile

4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile (PubChem CID 58073339) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
PubChem CID58073339
Molecular FormulaC32H31N5O3
Molecular Weight533.63 g/mol
Exact Mass533.24
IUPAC Name4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(c5ccc(C#N)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H31N5O3/c1-34-26-5-9-28(10-6-26)40-29-14-18-37(19-15-29)32(39)30-11-4-25(22-35-30)31(38)20-23-12-16-36(17-13-23)27-7-2-24(21-33)3-8-27/h2-11,22-23,29H,12-20H2
InChIKeyPZZJJIYOMBONFH-UHFFFAOYSA-N
XLogP5.68
TPSA90.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.63
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

4-[[4-[2-[5-[1-(4-isocyanophenyl)piperidin-4-yl]oxy-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58456838
4-[[4-[2-[6-[4-(4-acetylphenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073232
1-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]ethanone
CID 58073293
4-[[4-[2-[5-[4-(3-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073252
4-[[4-[2-[5-[(3S,4S)-3-fluoro-4-(4-isocyanophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159746502
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-(4-methylsulfonylphenyl)piperidin-4-yl]pyridine-3-carboxamide
CID 66710859
4-[[4-[2-[6-[4-[(2-methyl-1,3-benzothiazol-5-yl)oxy]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 152800337
4-[[4-[2-[6-[4-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159049896
4-[(4-aminopiperidin-1-yl)methyl]benzonitrile;5-bromopyridine-2-carboxylic acid;4-[[4-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile;deuterio(fluoro)methane;4-(4-isocyanophenoxy)piperidine;4-[[4-[2-[5-[4-(4-isocyanophenoxy)piperidin-1-yl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 159153146
4-[[4-[2-[5-[(3R)-3-(4-fluorophenoxy)pyrrolidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 58073589
4-[[4-[2-[6-[4-(4-methylsulfonylphenoxy)piperidin-1-yl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]methyl]benzonitrile
CID 147998367
6-[4-(4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-3-carboxamide
CID 66710665

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile (CID 58073339) is 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile is [C-]#[N+]c1ccc(OC2CCN(C(=O)c3ccc(C(=O)CC4CCN(c5ccc(C#N)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
The InChIKey is PZZJJIYOMBONFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O3/c1-34-26-5-9-28(10-6-26)40-29-14-18-37(19-15-29)32(39)30-11-4-25(22-35-30)31(38)20-23-12-16-36(17-13-23)27-7-2-24(21-33)3-8-27/h2-11,22-23,29H,12-20H2.
What are the key properties of 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile?
4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile has a molecular weight of 533.63 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[6-[4-(4-isocyanophenoxy)piperidine-1-carbonyl]-3-pyridinyl]-2-oxoethyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 58073339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).