(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile

C30H31N5O3 — CID 59535370

IUPAC(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
SMILESN#C/C=C/Cc1cc(OC2CCN(C(=O)C3CCN(C(=O)c4cccnc4)CC3)CC2)c2cnccc2c1
InChIInChI=1S/C30H31N5O3/c31-11-2-1-4-22-18-24-6-13-33-21-27(24)28(19-22)38-26-9-16-35(17-10-26)29(36)23-7-14-34(15-8-23)30(37)25-5-3-12-32-20-25/h1-3,5-6,12-13,18-21,23,26H,4,7-10,14-17H2/b2-1+
InChIKeyOKLVVNBGKGCFRD-OWOJBTEDSA-N
MW509.61 g/mol
LogP4.17
Rot. Bonds6

About (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile

(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile (PubChem CID 59535370) has the molecular formula C30H31N5O3 and a molecular weight of 509.61 g/mol. Its IUPAC name is (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile.

Molecular Properties

Compound Name(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
PubChem CID59535370
Molecular FormulaC30H31N5O3
Molecular Weight509.61 g/mol
Exact Mass509.24
IUPAC Name(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile
SMILESN#C/C=C/Cc1cc(OC2CCN(C(=O)C3CCN(C(=O)c4cccnc4)CC3)CC2)c2cnccc2c1
InChIInChI=1S/C30H31N5O3/c31-11-2-1-4-22-18-24-6-13-33-21-27(24)28(19-22)38-26-9-16-35(17-10-26)29(36)23-7-14-34(15-8-23)30(37)25-5-3-12-32-20-25/h1-3,5-6,12-13,18-21,23,26H,4,7-10,14-17H2/b2-1+
InChIKeyOKLVVNBGKGCFRD-OWOJBTEDSA-N
XLogP4.17
TPSA99.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile 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 (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?
The IUPAC name of (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile (CID 59535370) is (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile.
What is the SMILES notation for (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?
The canonical SMILES for (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile is N#C/C=C/Cc1cc(OC2CCN(C(=O)C3CCN(C(=O)c4cccnc4)CC3)CC2)c2cnccc2c1.
What is the InChIKey of (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?
The InChIKey is OKLVVNBGKGCFRD-OWOJBTEDSA-N. The full InChI is InChI=1S/C30H31N5O3/c31-11-2-1-4-22-18-24-6-13-33-21-27(24)28(19-22)38-26-9-16-35(17-10-26)29(36)23-7-14-34(15-8-23)30(37)25-5-3-12-32-20-25/h1-3,5-6,12-13,18-21,23,26H,4,7-10,14-17H2/b2-1+.
What are the key properties of (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile?
(E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile has a molecular weight of 509.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[8-[1-[1-(pyridine-3-carbonyl)piperidine-4-carbonyl]piperidin-4-yl]oxyisoquinolin-6-yl]but-2-enenitrile is sourced from PubChem (CID 59535370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).