4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile

C28H32ClN5O2 — CID 70009916

About 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile (PubChem CID 70009916) has the molecular formula C28H32ClN5O2 and a molecular weight of 506.05 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile.

Molecular Properties

• Compound Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
• PubChem CID: 70009916
• Molecular Formula: C28H32ClN5O2
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile
• SMILES: COc1ccc(CNc2c(C(=O)CCN3CCN(C(C)C)CC3)cnc3ccc(C#N)cc23)cc1Cl
• InChI: InChI=1S/C28H32ClN5O2/c1-19(2)34-12-10-33(11-13-34)9-8-26(35)23-18-31-25-6-4-20(16-30)14-22(25)28(23)32-17-21-5-7-27(36-3)24(29)15-21/h4-7,14-15,18-19H,8-13,17H2,1-3H3,(H,31,32)
• InChIKey: BCHHVMPVVISRCV-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 81.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile?

The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile (CID 70009916) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile.

What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile?

The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile is COc1ccc(CNc2c(C(=O)CCN3CCN(C(C)C)CC3)cnc3ccc(C#N)cc23)cc1Cl.

What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile?

The InChIKey is BCHHVMPVVISRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O2/c1-19(2)34-12-10-33(11-13-34)9-8-26(35)23-18-31-25-6-4-20(16-30)14-22(25)28(23)32-17-21-5-7-27(36-3)24(29)15-21/h4-7,14-15,18-19H,8-13,17H2,1-3H3,(H,31,32).

What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile?

4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile has a molecular weight of 506.05 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-3-[3-(4-propan-2-ylpiperazin-1-yl)propanoyl]quinoline-6-carbonitrile is sourced from PubChem (CID 70009916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).