5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile

C34H36N6O3 — CID 166849576

IUPAC5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile
SMILESC=C1CC=c2cc(C(=O)N3CCC(n4cccn4)CC3)cc(C(=O)N3CCCCC3)c2=CC1OCc1ccc(C#N)nc1
InChIInChI=1S/C34H36N6O3/c1-24-6-8-26-18-27(33(41)39-16-10-29(11-17-39)40-15-5-12-37-40)19-31(34(42)38-13-3-2-4-14-38)30(26)20-32(24)43-23-25-7-9-28(21-35)36-22-25/h5,7-9,12,15,18-20,22,29,32H,1-4,6,10-11,13-14,16-17,23H2
InChIKeyGOHBYWVGPZRLAR-UHFFFAOYSA-N
MW576.70 g/mol
LogP3.36
Rot. Bonds6

About 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile

5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile (PubChem CID 166849576) has the molecular formula C34H36N6O3 and a molecular weight of 576.70 g/mol. Its IUPAC name is 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile
PubChem CID166849576
Molecular FormulaC34H36N6O3
Molecular Weight576.70 g/mol
Exact Mass576.28
IUPAC Name5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile
SMILESC=C1CC=c2cc(C(=O)N3CCC(n4cccn4)CC3)cc(C(=O)N3CCCCC3)c2=CC1OCc1ccc(C#N)nc1
InChIInChI=1S/C34H36N6O3/c1-24-6-8-26-18-27(33(41)39-16-10-29(11-17-39)40-15-5-12-37-40)19-31(34(42)38-13-3-2-4-14-38)30(26)20-32(24)43-23-25-7-9-28(21-35)36-22-25/h5,7-9,12,15,18-20,22,29,32H,1-4,6,10-11,13-14,16-17,23H2
InChIKeyGOHBYWVGPZRLAR-UHFFFAOYSA-N
XLogP3.36
TPSA104.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

[5-(piperidine-1-carbonyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]isoquinolin-7-yl]-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 166849579
3-fluoro-4-[[4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-6-yl]oxymethyl]benzonitrile
CID 164830152
[6-(1,3-benzothiazol-2-ylmethoxy)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinolin-4-yl]-piperidin-1-ylmethanone
CID 164830110
(5-methylfuran-3-yl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 136533921
(3,4-dimethylphenyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110871165
1-(4-pyrazol-1-ylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 110468074
(2-amino-3-chlorophenyl)-(4-pyrazol-1-ylpiperidin-1-yl)methanone
CID 110451467
5-[4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl]pyridine-2-carbonitrile
CID 72937420
6-(2-methylpropyl)-4-(4-pyrazol-1-ylpiperidine-1-carbonyl)-1H-pyridin-2-one
CID 75446934
(4-pyrazol-1-ylpiperidin-1-yl)-(2-sulfanylidene-1H-pyridin-3-yl)methanone
CID 99616335
2-(6-methyl-3-pyridinyl)-1-[(3R)-3-pyrazol-1-ylpiperidin-1-yl]ethanone
CID 95283301
2-phenoxy-1-(4-pyrazol-1-ylpiperidin-1-yl)ethanone
CID 110871172

Frequently Asked Questions

What is the IUPAC name of 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile (CID 166849576) is 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile is C=C1CC=c2cc(C(=O)N3CCC(n4cccn4)CC3)cc(C(=O)N3CCCCC3)c2=CC1OCc1ccc(C#N)nc1.
What is the InChIKey of 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile?
The InChIKey is GOHBYWVGPZRLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3/c1-24-6-8-26-18-27(33(41)39-16-10-29(11-17-39)40-15-5-12-37-40)19-31(34(42)38-13-3-2-4-14-38)30(26)20-32(24)43-23-25-7-9-28(21-35)36-22-25/h5,7-9,12,15,18-20,22,29,32H,1-4,6,10-11,13-14,16-17,23H2.
What are the key properties of 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile?
5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile has a molecular weight of 576.70 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-methylidene-4-(piperidine-1-carbonyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-6,8-dihydrobenzo[7]annulen-6-yl]oxymethyl]pyridine-2-carbonitrile is sourced from PubChem (CID 166849576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).