3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde

C39H40N4O8 — CID 146198980

IUPAC3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
SMILESCc1ncccc1C(=O)N1CC(c2ccc(OC[C@@H]3CCCCN3C(=O)c3cccnc3)c(C=O)c2O)CC[C@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C39H40N4O8/c1-25-30(9-6-17-41-25)39(49)43-20-27(12-13-29(43)24-50-35-11-4-10-34(46)32(35)21-44)31-14-15-36(33(22-45)37(31)47)51-23-28-8-2-3-18-42(28)38(48)26-7-5-16-40-19-26/h4-7,9-11,14-17,19,21-22,27-29,46-47H,2-3,8,12-13,18,20,23-24H2,1H3/t27?,28-,29-/m0/s1
InChIKeyNWPNMKDAYKGMLX-KEKPXRHTSA-N
MW692.77 g/mol
LogP5.36
Rot. Bonds11

About 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde

3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde (PubChem CID 146198980) has the molecular formula C39H40N4O8 and a molecular weight of 692.77 g/mol. Its IUPAC name is 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde.

Molecular Properties

Compound Name3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
PubChem CID146198980
Molecular FormulaC39H40N4O8
Molecular Weight692.77 g/mol
Exact Mass692.28
IUPAC Name3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde
SMILESCc1ncccc1C(=O)N1CC(c2ccc(OC[C@@H]3CCCCN3C(=O)c3cccnc3)c(C=O)c2O)CC[C@H]1COc1cccc(O)c1C=O
InChIInChI=1S/C39H40N4O8/c1-25-30(9-6-17-41-25)39(49)43-20-27(12-13-29(43)24-50-35-11-4-10-34(46)32(35)21-44)31-14-15-36(33(22-45)37(31)47)51-23-28-8-2-3-18-42(28)38(48)26-7-5-16-40-19-26/h4-7,9-11,14-17,19,21-22,27-29,46-47H,2-3,8,12-13,18,20,23-24H2,1H3/t27?,28-,29-/m0/s1
InChIKeyNWPNMKDAYKGMLX-KEKPXRHTSA-N
XLogP5.36
TPSA159.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde?
The IUPAC name of 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde (CID 146198980) is 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde.
What is the SMILES notation for 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde?
The canonical SMILES for 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde is Cc1ncccc1C(=O)N1CC(c2ccc(OC[C@@H]3CCCCN3C(=O)c3cccnc3)c(C=O)c2O)CC[C@H]1COc1cccc(O)c1C=O.
What is the InChIKey of 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde?
The InChIKey is NWPNMKDAYKGMLX-KEKPXRHTSA-N. The full InChI is InChI=1S/C39H40N4O8/c1-25-30(9-6-17-41-25)39(49)43-20-27(12-13-29(43)24-50-35-11-4-10-34(46)32(35)21-44)31-14-15-36(33(22-45)37(31)47)51-23-28-8-2-3-18-42(28)38(48)26-7-5-16-40-19-26/h4-7,9-11,14-17,19,21-22,27-29,46-47H,2-3,8,12-13,18,20,23-24H2,1H3/t27?,28-,29-/m0/s1.
What are the key properties of 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde?
3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde has a molecular weight of 692.77 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S)-6-[(2-formyl-3-hydroxyphenoxy)methyl]-1-(2-methylpyridine-3-carbonyl)piperidin-3-yl]-2-hydroxy-6-[[(2S)-1-(pyridine-3-carbonyl)piperidin-2-yl]methoxy]benzaldehyde is sourced from PubChem (CID 146198980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).