1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde

C30H33N7O2 — CID 144777672

About 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde

1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 144777672) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde
• PubChem CID: 144777672
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde
• SMILES: CC1(C#N)CCCC1.O=CN1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1
• InChI: InChI=1S/C23H22N6O2.C7H11N/c30-16-29-11-9-28(10-12-29)15-19-3-1-17-13-20(4-5-21(17)26-19)31-23-6-2-18(14-24-23)22-7-8-25-27-22;1-7(6-8)4-2-3-5-7/h1-8,13-14,16H,9-12,15H2,(H,25,27);2-5H2,1H3
• InChIKey: FGKXZQPXVHGNGQ-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 111.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde?

The IUPAC name of 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde (CID 144777672) is 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde.

What is the SMILES notation for 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde?

The canonical SMILES for 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde is CC1(C#N)CCCC1.O=CN1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1.

What is the InChIKey of 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde?

The InChIKey is FGKXZQPXVHGNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.C7H11N/c30-16-29-11-9-28(10-12-29)15-19-3-1-17-13-20(4-5-21(17)26-19)31-23-6-2-18(14-24-23)22-7-8-25-27-22;1-7(6-8)4-2-3-5-7/h1-8,13-14,16H,9-12,15H2,(H,25,27);2-5H2,1H3.

What are the key properties of 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde?

1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 523.64 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylcyclopentane-1-carbonitrile;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 144777672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).