4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde

C41H44N4O11 — CID 154930218

IUPAC4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC[C@@H]1CCCN1C(=O)c1cccnc1CCOc1cc(O)c(C=O)c(OC[C@@H]2COCCN2C(=O)c2cccnc2CCO)c1
InChIInChI=1S/C41H44N4O11/c46-17-10-34-30(6-2-13-42-34)41(52)45-16-20-53-25-28(45)26-56-39-22-29(21-37(50)33(39)24-48)54-19-12-35-31(7-3-14-43-35)40(51)44-15-4-5-27(44)11-18-55-38-9-1-8-36(49)32(38)23-47/h1-3,6-9,13-14,21-24,27-28,46,49-50H,4-5,10-12,15-20,25-26H2/t27-,28-/m0/s1
InChIKeyMCSIQUUWEZPJBG-NSOVKSMOSA-N
MW768.82 g/mol
LogP3.66
Rot. Bonds17

About 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde

4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde (PubChem CID 154930218) has the molecular formula C41H44N4O11 and a molecular weight of 768.82 g/mol. Its IUPAC name is 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
PubChem CID154930218
Molecular FormulaC41H44N4O11
Molecular Weight768.82 g/mol
Exact Mass768.30
IUPAC Name4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde
SMILESO=Cc1c(O)cccc1OCC[C@@H]1CCCN1C(=O)c1cccnc1CCOc1cc(O)c(C=O)c(OC[C@@H]2COCCN2C(=O)c2cccnc2CCO)c1
InChIInChI=1S/C41H44N4O11/c46-17-10-34-30(6-2-13-42-34)41(52)45-16-20-53-25-28(45)26-56-39-22-29(21-37(50)33(39)24-48)54-19-12-35-31(7-3-14-43-35)40(51)44-15-4-5-27(44)11-18-55-38-9-1-8-36(49)32(38)23-47/h1-3,6-9,13-14,21-24,27-28,46,49-50H,4-5,10-12,15-20,25-26H2/t27-,28-/m0/s1
InChIKeyMCSIQUUWEZPJBG-NSOVKSMOSA-N
XLogP3.66
TPSA198.15 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The IUPAC name of 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde (CID 154930218) is 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde.
What is the SMILES notation for 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The canonical SMILES for 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde is O=Cc1c(O)cccc1OCC[C@@H]1CCCN1C(=O)c1cccnc1CCOc1cc(O)c(C=O)c(OC[C@@H]2COCCN2C(=O)c2cccnc2CCO)c1.
What is the InChIKey of 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
The InChIKey is MCSIQUUWEZPJBG-NSOVKSMOSA-N. The full InChI is InChI=1S/C41H44N4O11/c46-17-10-34-30(6-2-13-42-34)41(52)45-16-20-53-25-28(45)26-56-39-22-29(21-37(50)33(39)24-48)54-19-12-35-31(7-3-14-43-35)40(51)44-15-4-5-27(44)11-18-55-38-9-1-8-36(49)32(38)23-47/h1-3,6-9,13-14,21-24,27-28,46,49-50H,4-5,10-12,15-20,25-26H2/t27-,28-/m0/s1.
What are the key properties of 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde?
4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde has a molecular weight of 768.82 g/mol, XLogP of 3.66, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[(2S)-2-[2-(2-formyl-3-hydroxyphenoxy)ethyl]pyrrolidine-1-carbonyl]-2-pyridinyl]ethoxy]-2-hydroxy-6-[[(3S)-4-[2-(2-hydroxyethyl)pyridine-3-carbonyl]morpholin-3-yl]methoxy]benzaldehyde is sourced from PubChem (CID 154930218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).