3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide

C32H36N6O3 — CID 118453908

IUPAC3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide
SMILESCOc1cccc(-c2nc3cc(C(=O)NCCc4cccnc4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C32H36N6O3/c1-40-27-6-2-5-24(20-27)30-31(38-14-10-26(11-15-38)37-16-18-41-19-17-37)36-28-8-7-25(21-29(28)35-30)32(39)34-13-9-23-4-3-12-33-22-23/h2-8,12,20-22,26H,9-11,13-19H2,1H3,(H,34,39)
InChIKeyHRKHVMPCRFNLQA-UHFFFAOYSA-N
MW552.68 g/mol
LogP3.97
Rot. Bonds8

About 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide

3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide (PubChem CID 118453908) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide
PubChem CID118453908
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide
SMILESCOc1cccc(-c2nc3cc(C(=O)NCCc4cccnc4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C32H36N6O3/c1-40-27-6-2-5-24(20-27)30-31(38-14-10-26(11-15-38)37-16-18-41-19-17-37)36-28-8-7-25(21-29(28)35-30)32(39)34-13-9-23-4-3-12-33-22-23/h2-8,12,20-22,26H,9-11,13-19H2,1H3,(H,34,39)
InChIKeyHRKHVMPCRFNLQA-UHFFFAOYSA-N
XLogP3.97
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide (CID 118453908) is 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide is COc1cccc(-c2nc3cc(C(=O)NCCc4cccnc4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide?
The InChIKey is HRKHVMPCRFNLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-40-27-6-2-5-24(20-27)30-31(38-14-10-26(11-15-38)37-16-18-41-19-17-37)36-28-8-7-25(21-29(28)35-30)32(39)34-13-9-23-4-3-12-33-22-23/h2-8,12,20-22,26H,9-11,13-19H2,1H3,(H,34,39).
What are the key properties of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide?
3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-ylethyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118453908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).