[5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate

C36H35Cl2N5O5 — CID 118322071

About [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate

[5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate (PubChem CID 118322071) has the molecular formula C36H35Cl2N5O5 and a molecular weight of 688.61 g/mol. Its IUPAC name is [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate
• PubChem CID: 118322071
• Molecular Formula: C36H35Cl2N5O5
• Molecular Weight: 688.61 g/mol
• Exact Mass: 687.20
• IUPAC Name: [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate
• SMILES: COc1ccc(CN2CCN(Cc3ccc(NC(=O)Oc4ccc(-c5c(Cl)c(OC)cc(OC)c5Cl)c5cccnc45)nc3)CC2)cc1
• InChI: InChI=1S/C36H35Cl2N5O5/c1-45-25-9-6-23(7-10-25)21-42-15-17-43(18-16-42)22-24-8-13-31(40-20-24)41-36(44)48-28-12-11-26(27-5-4-14-39-35(27)28)32-33(37)29(46-2)19-30(47-3)34(32)38/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,40,41,44)
• InChIKey: KRWJIBAQQONCQB-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 98.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.61
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate?

The IUPAC name of [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate (CID 118322071) is [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate.

What is the SMILES notation for [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate?

The canonical SMILES for [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate is COc1ccc(CN2CCN(Cc3ccc(NC(=O)Oc4ccc(-c5c(Cl)c(OC)cc(OC)c5Cl)c5cccnc45)nc3)CC2)cc1.

What is the InChIKey of [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate?

The InChIKey is KRWJIBAQQONCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl2N5O5/c1-45-25-9-6-23(7-10-25)21-42-15-17-43(18-16-42)22-24-8-13-31(40-20-24)41-36(44)48-28-12-11-26(27-5-4-14-39-35(27)28)32-33(37)29(46-2)19-30(47-3)34(32)38/h4-14,19-20H,15-18,21-22H2,1-3H3,(H,40,41,44).

What are the key properties of [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate?

[5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate has a molecular weight of 688.61 g/mol, XLogP of 7.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(2,6-dichloro-3,5-dimethoxyphenyl)quinolin-8-yl] N-[5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 118322071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).