2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde

C27H31N5O4 — CID 134348269

IUPAC2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde
SMILESCC(=O)N1CCO[C@H](COc2nc(-c3ccc(C4CCN(CC=O)CC4)cc3)cc3nccnc23)C1
InChIInChI=1S/C27H31N5O4/c1-19(34)32-13-15-35-23(17-32)18-36-27-26-25(28-8-9-29-26)16-24(30-27)22-4-2-20(3-5-22)21-6-10-31(11-7-21)12-14-33/h2-5,8-9,14,16,21,23H,6-7,10-13,15,17-18H2,1H3/t23-/m0/s1
InChIKeyJPVSNSMMDYHHPG-QHCPKHFHSA-N
MW489.58 g/mol
LogP2.70
Rot. Bonds7

About 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde

2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde (PubChem CID 134348269) has the molecular formula C27H31N5O4 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde
PubChem CID134348269
Molecular FormulaC27H31N5O4
Molecular Weight489.58 g/mol
Exact Mass489.24
IUPAC Name2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde
SMILESCC(=O)N1CCO[C@H](COc2nc(-c3ccc(C4CCN(CC=O)CC4)cc3)cc3nccnc23)C1
InChIInChI=1S/C27H31N5O4/c1-19(34)32-13-15-35-23(17-32)18-36-27-26-25(28-8-9-29-26)16-24(30-27)22-4-2-20(3-5-22)21-6-10-31(11-7-21)12-14-33/h2-5,8-9,14,16,21,23H,6-7,10-13,15,17-18H2,1H3/t23-/m0/s1
InChIKeyJPVSNSMMDYHHPG-QHCPKHFHSA-N
XLogP2.70
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[[7-(4-piperidin-4-ylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178700
1-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 75202898
1-[2-[[7-[4-(1-hydroxycyclobutyl)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 123621934
1-[(2S)-2-[[7-[4-(dimethylamino)-3,5-dimethylphenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 118633257
(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-carboxamide
CID 118474575
1-[2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]ethanone
CID 129178702
(2S)-2-[[7-(4-tert-butylphenyl)pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 118633318
(2S)-2-[[7-[4-[(2R)-2-hydroxypropyl]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholine-4-carboxamide
CID 134348294
(2S)-2-[[7-[4-(dimethylamino)-3-fluorophenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]-N-methylmorpholine-4-carboxamide
CID 118633293
[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-(4-hydroxycyclohexyl)methanone;methane;sulfane
CID 160813289
(2,2-difluorocyclopropyl)-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]methanone
CID 90213354
1-[4-[4-[5-[(3R)-oxan-3-yl]oxypyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]ethanone
CID 118633245

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde?
The IUPAC name of 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde (CID 134348269) is 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde.
What is the SMILES notation for 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde?
The canonical SMILES for 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde is CC(=O)N1CCO[C@H](COc2nc(-c3ccc(C4CCN(CC=O)CC4)cc3)cc3nccnc23)C1.
What is the InChIKey of 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde?
The InChIKey is JPVSNSMMDYHHPG-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31N5O4/c1-19(34)32-13-15-35-23(17-32)18-36-27-26-25(28-8-9-29-26)16-24(30-27)22-4-2-20(3-5-22)21-6-10-31(11-7-21)12-14-33/h2-5,8-9,14,16,21,23H,6-7,10-13,15,17-18H2,1H3/t23-/m0/s1.
What are the key properties of 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde?
2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde has a molecular weight of 489.58 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[[(2S)-4-acetylmorpholin-2-yl]methoxy]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]acetaldehyde is sourced from PubChem (CID 134348269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).