4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde

C28H29N3O2 — CID 144859747

IUPAC4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
SMILESCOc1ccc(CN2CCC(c3ccnc4c3ccn4Cc3ccc(C=O)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O2/c1-33-25-8-6-21(7-9-25)18-30-15-11-24(12-16-30)26-10-14-29-28-27(26)13-17-31(28)19-22-2-4-23(20-32)5-3-22/h2-10,13-14,17,20,24H,11-12,15-16,18-19H2,1H3
InChIKeySBGXYEUFZQCUTC-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.29
Rot. Bonds7

About 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde

4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde (PubChem CID 144859747) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
PubChem CID144859747
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
SMILESCOc1ccc(CN2CCC(c3ccnc4c3ccn4Cc3ccc(C=O)cc3)CC2)cc1
InChIInChI=1S/C28H29N3O2/c1-33-25-8-6-21(7-9-25)18-30-15-11-24(12-16-30)26-10-14-29-28-27(26)13-17-31(28)19-22-2-4-23(20-32)5-3-22/h2-10,13-14,17,20,24H,11-12,15-16,18-19H2,1H3
InChIKeySBGXYEUFZQCUTC-UHFFFAOYSA-N
XLogP5.29
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859540
N-hydroxy-4-[[4-[1-[[3-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584706
benzyl 2-[4-[1-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]pyrrolo[2,3-b]pyridin-4-yl]piperidin-1-yl]acetate
CID 122584732
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349861
3-[[1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylic acid
CID 66759782
1-[(4-methoxyphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-b]pyridine
CID 162679039
N-butoxy-4-[(4-piperidin-4-ylpyrrolo[2,3-b]pyridin-1-yl)methyl]benzamide
CID 118148391
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methylidene]hydroxylamine
CID 174370843
4-ethyl-1-[(4-methoxyphenyl)methyl]piperidine
CID 23381464
2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethanol
CID 10562587
methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
The IUPAC name of 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde (CID 144859747) is 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde.
What is the SMILES notation for 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
The canonical SMILES for 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde is COc1ccc(CN2CCC(c3ccnc4c3ccn4Cc3ccc(C=O)cc3)CC2)cc1.
What is the InChIKey of 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
The InChIKey is SBGXYEUFZQCUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-33-25-8-6-21(7-9-25)18-30-15-11-24(12-16-30)26-10-14-29-28-27(26)13-17-31(28)19-22-2-4-23(20-32)5-3-22/h2-10,13-14,17,20,24H,11-12,15-16,18-19H2,1H3.
What are the key properties of 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde?
4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde has a molecular weight of 439.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde is sourced from PubChem (CID 144859747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).