(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal

C23H27N5O4 — CID 134348297

IUPAC(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal
SMILESCN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C[C@H](O)C=O)CCO3)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-27(2)17-5-3-16(4-6-17)20-11-21-22(25-8-7-24-21)23(26-20)32-15-19-13-28(9-10-31-19)12-18(30)14-29/h3-8,11,14,18-19,30H,9-10,12-13,15H2,1-2H3/t18-,19-/m0/s1
InChIKeyMNLXVUKYYXGDSA-OALUTQOASA-N
MW437.50 g/mol
LogP1.40
Rot. Bonds8

About (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal

(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal (PubChem CID 134348297) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal.

Molecular Properties

Compound Name(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal
PubChem CID134348297
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal
SMILESCN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C[C@H](O)C=O)CCO3)n2)cc1
InChIInChI=1S/C23H27N5O4/c1-27(2)17-5-3-16(4-6-17)20-11-21-22(25-8-7-24-21)23(26-20)32-15-19-13-28(9-10-31-19)12-18(30)14-29/h3-8,11,14,18-19,30H,9-10,12-13,15H2,1-2H3/t18-,19-/m0/s1
InChIKeyMNLXVUKYYXGDSA-OALUTQOASA-N
XLogP1.40
TPSA100.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal?
The IUPAC name of (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal (CID 134348297) is (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal.
What is the SMILES notation for (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal?
The canonical SMILES for (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal is CN(C)c1ccc(-c2cc3nccnc3c(OC[C@@H]3CN(C[C@H](O)C=O)CCO3)n2)cc1.
What is the InChIKey of (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal?
The InChIKey is MNLXVUKYYXGDSA-OALUTQOASA-N. The full InChI is InChI=1S/C23H27N5O4/c1-27(2)17-5-3-16(4-6-17)20-11-21-22(25-8-7-24-21)23(26-20)32-15-19-13-28(9-10-31-19)12-18(30)14-29/h3-8,11,14,18-19,30H,9-10,12-13,15H2,1-2H3/t18-,19-/m0/s1.
What are the key properties of (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal?
(2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal has a molecular weight of 437.50 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S)-2-[[7-[4-(dimethylamino)phenyl]pyrido[3,4-b]pyrazin-5-yl]oxymethyl]morpholin-4-yl]-2-hydroxypropanal is sourced from PubChem (CID 134348297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).