8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

C29H30Cl2N6O3 — CID 59292913

IUPAC8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCNCC4(C)C)cn3)c3nccnc23)c1Cl
InChIInChI=1S/C29H30Cl2N6O3/c1-29(2)16-32-11-12-37(29)15-17-5-8-22(35-14-17)36-28(38)19-7-6-18(26-27(19)34-10-9-33-26)23-24(30)20(39-3)13-21(40-4)25(23)31/h5-10,13-14,32H,11-12,15-16H2,1-4H3,(H,35,36,38)
InChIKeyJALNGPWYNJHDBE-UHFFFAOYSA-N
MW581.50 g/mol
LogP5.45
Rot. Bonds7

About 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide

8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (PubChem CID 59292913) has the molecular formula C29H30Cl2N6O3 and a molecular weight of 581.50 g/mol. Its IUPAC name is 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.

Molecular Properties

Compound Name8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
PubChem CID59292913
Molecular FormulaC29H30Cl2N6O3
Molecular Weight581.50 g/mol
Exact Mass580.18
IUPAC Name8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCNCC4(C)C)cn3)c3nccnc23)c1Cl
InChIInChI=1S/C29H30Cl2N6O3/c1-29(2)16-32-11-12-37(29)15-17-5-8-22(35-14-17)36-28(38)19-7-6-18(26-27(19)34-10-9-33-26)23-24(30)20(39-3)13-21(40-4)25(23)31/h5-10,13-14,32H,11-12,15-16H2,1-4H3,(H,35,36,38)
InChIKeyJALNGPWYNJHDBE-UHFFFAOYSA-N
XLogP5.45
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.50
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The IUPAC name of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide (CID 59292913) is 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide.
What is the SMILES notation for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The canonical SMILES for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is COc1cc(OC)c(Cl)c(-c2ccc(C(=O)Nc3ccc(CN4CCNCC4(C)C)cn3)c3nccnc23)c1Cl.
What is the InChIKey of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
The InChIKey is JALNGPWYNJHDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3/c1-29(2)16-32-11-12-37(29)15-17-5-8-22(35-14-17)36-28(38)19-7-6-18(26-27(19)34-10-9-33-26)23-24(30)20(39-3)13-21(40-4)25(23)31/h5-10,13-14,32H,11-12,15-16H2,1-4H3,(H,35,36,38).
What are the key properties of 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide?
8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide has a molecular weight of 581.50 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-dichloro-3,5-dimethoxyphenyl)-N-[5-[(2,2-dimethylpiperazin-1-yl)methyl]-2-pyridinyl]quinoxaline-5-carboxamide is sourced from PubChem (CID 59292913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).