[4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid

C31H40N6O4 — CID 69027830

About [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid

[4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid (PubChem CID 69027830) has the molecular formula C31H40N6O4 and a molecular weight of 560.70 g/mol. Its IUPAC name is [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
• PubChem CID: 69027830
• Molecular Formula: C31H40N6O4
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.31
• IUPAC Name: [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid
• SMILES: CN1CCN(CCOc2ccc(-c3cc(C(=O)NCC4CCC(CNC(=O)O)CC4)c4ccccc4n3)cn2)CC1
• InChI: InChI=1S/C31H40N6O4/c1-36-12-14-37(15-13-36)16-17-41-29-11-10-24(21-32-29)28-18-26(25-4-2-3-5-27(25)35-28)30(38)33-19-22-6-8-23(9-7-22)20-34-31(39)40/h2-5,10-11,18,21-23,34H,6-9,12-17,19-20H2,1H3,(H,33,38)(H,39,40)
• InChIKey: AWBFPRZJVQLRDZ-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 119.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid (CID 69027830) is [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid.

What is the SMILES notation for [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid is CN1CCN(CCOc2ccc(-c3cc(C(=O)NCC4CCC(CNC(=O)O)CC4)c4ccccc4n3)cn2)CC1.

What is the InChIKey of [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid?

The InChIKey is AWBFPRZJVQLRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O4/c1-36-12-14-37(15-13-36)16-17-41-29-11-10-24(21-32-29)28-18-26(25-4-2-3-5-27(25)35-28)30(38)33-19-22-6-8-23(9-7-22)20-34-31(39)40/h2-5,10-11,18,21-23,34H,6-9,12-17,19-20H2,1H3,(H,33,38)(H,39,40).

What are the key properties of [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid?

[4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid has a molecular weight of 560.70 g/mol, XLogP of 3.73, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[[2-[6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]quinoline-4-carbonyl]amino]methyl]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69027830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).