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

C29H34N6O3 — CID 144777673

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

1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde (PubChem CID 144777673) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde.

Molecular Properties

• Compound Name: 1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde
• PubChem CID: 144777673
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde
• SMILES: CC1(O)CCCC1.O=CN1CCN(Cc2ccc3cc(Oc4ccc(-c5ccn[nH]5)cn4)ccc3n2)CC1
• InChI: InChI=1S/C23H22N6O2.C6H12O/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;1-6(7)4-2-3-5-6/h1-8,13-14,16H,9-12,15H2,(H,25,27);7H,2-5H2,1H3
• InChIKey: ILFJVBNFTLSNSG-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
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-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde?

The IUPAC name of 1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde (CID 144777673) is 1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde.

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

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

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

The InChIKey is ILFJVBNFTLSNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2.C6H12O/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;1-6(7)4-2-3-5-6/h1-8,13-14,16H,9-12,15H2,(H,25,27);7H,2-5H2,1H3.

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

1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde has a molecular weight of 514.63 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylcyclopentan-1-ol;4-[[6-[[5-(1H-pyrazol-5-yl)-2-pyridinyl]oxy]quinolin-2-yl]methyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 144777673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).