N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide

C29H31FN6O3 — CID 59292919

IUPACN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(OC)cc(OC)c4F)c4nccnc34)nc2)CC1
InChIInChI=1S/C29H31FN6O3/c1-4-35-11-13-36(14-12-35)18-19-5-8-25(33-17-19)34-29(37)22-7-6-21(27-28(22)32-10-9-31-27)23-15-20(38-2)16-24(39-3)26(23)30/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,33,34,37)
InChIKeyOUZAQQOIFAMSJW-UHFFFAOYSA-N
MW530.60 g/mol
LogP4.24
Rot. Bonds8

About N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide

N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide (PubChem CID 59292919) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide.

Molecular Properties

Compound NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
PubChem CID59292919
Molecular FormulaC29H31FN6O3
Molecular Weight530.60 g/mol
Exact Mass530.24
IUPAC NameN-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(OC)cc(OC)c4F)c4nccnc34)nc2)CC1
InChIInChI=1S/C29H31FN6O3/c1-4-35-11-13-36(14-12-35)18-19-5-8-25(33-17-19)34-29(37)22-7-6-21(27-28(22)32-10-9-31-27)23-15-20(38-2)16-24(39-3)26(23)30/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,33,34,37)
InChIKeyOUZAQQOIFAMSJW-UHFFFAOYSA-N
XLogP4.24
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The IUPAC name of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide (CID 59292919) is N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide.
What is the SMILES notation for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The canonical SMILES for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(-c4cc(OC)cc(OC)c4F)c4nccnc34)nc2)CC1.
What is the InChIKey of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
The InChIKey is OUZAQQOIFAMSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-4-35-11-13-36(14-12-35)18-19-5-8-25(33-17-19)34-29(37)22-7-6-21(27-28(22)32-10-9-31-27)23-15-20(38-2)16-24(39-3)26(23)30/h5-10,15-17H,4,11-14,18H2,1-3H3,(H,33,34,37).
What are the key properties of N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide?
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide has a molecular weight of 530.60 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-8-(2-fluoro-3,5-dimethoxyphenyl)quinoxaline-5-carboxamide is sourced from PubChem (CID 59292919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).