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

C33H38N6O3 — CID 118463576

IUPAC3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide
SMILESCOc1cccc(-c2nc3cc(C(=O)NCCCc4cccnc4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C33H38N6O3/c1-41-28-8-2-7-25(21-28)31-32(39-15-11-27(12-16-39)38-17-19-42-20-18-38)37-29-10-9-26(22-30(29)36-31)33(40)35-14-4-6-24-5-3-13-34-23-24/h2-3,5,7-10,13,21-23,27H,4,6,11-12,14-20H2,1H3,(H,35,40)
InChIKeyKGDKNTMQIAHRKL-UHFFFAOYSA-N
MW566.71 g/mol
LogP4.36
Rot. Bonds9

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

3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide (PubChem CID 118463576) has the molecular formula C33H38N6O3 and a molecular weight of 566.71 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide
PubChem CID118463576
Molecular FormulaC33H38N6O3
Molecular Weight566.71 g/mol
Exact Mass566.30
IUPAC Name3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide
SMILESCOc1cccc(-c2nc3cc(C(=O)NCCCc4cccnc4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1
InChIInChI=1S/C33H38N6O3/c1-41-28-8-2-7-25(21-28)31-32(39-15-11-27(12-16-39)38-17-19-42-20-18-38)37-29-10-9-26(22-30(29)36-31)33(40)35-14-4-6-24-5-3-13-34-23-24/h2-3,5,7-10,13,21-23,27H,4,6,11-12,14-20H2,1H3,(H,35,40)
InChIKeyKGDKNTMQIAHRKL-UHFFFAOYSA-N
XLogP4.36
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide (CID 118463576) is 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide is COc1cccc(-c2nc3cc(C(=O)NCCCc4cccnc4)ccc3nc2N2CCC(N3CCOCC3)CC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide?
The InChIKey is KGDKNTMQIAHRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O3/c1-41-28-8-2-7-25(21-28)31-32(39-15-11-27(12-16-39)38-17-19-42-20-18-38)37-29-10-9-26(22-30(29)36-31)33(40)35-14-4-6-24-5-3-13-34-23-24/h2-3,5,7-10,13,21-23,27H,4,6,11-12,14-20H2,1H3,(H,35,40).
What are the key properties of 3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide?
3-(3-methoxyphenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide has a molecular weight of 566.71 g/mol, XLogP of 4.36, 9 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-(3-pyridin-3-ylpropyl)quinoxaline-6-carboxamide is sourced from PubChem (CID 118463576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).