methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

C33H38N4O3 — CID 122584677

IUPACmethyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccc(CN6CCOCC6)cc5)CC4)cnc32)cc1
InChIInChI=1S/C33H38N4O3/c1-39-33(38)29-8-6-27(7-9-29)24-37-15-12-30-20-31(21-34-32(30)37)28-10-13-35(14-11-28)22-25-2-4-26(5-3-25)23-36-16-18-40-19-17-36/h2-9,12,15,20-21,28H,10-11,13-14,16-19,22-24H2,1H3
InChIKeyTWAZOETYMBUYEA-UHFFFAOYSA-N
MW538.69 g/mol
LogP5.08
Rot. Bonds8

About methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate

methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (PubChem CID 122584677) has the molecular formula C33H38N4O3 and a molecular weight of 538.69 g/mol. Its IUPAC name is methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
PubChem CID122584677
Molecular FormulaC33H38N4O3
Molecular Weight538.69 g/mol
Exact Mass538.29
IUPAC Namemethyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccc(CN6CCOCC6)cc5)CC4)cnc32)cc1
InChIInChI=1S/C33H38N4O3/c1-39-33(38)29-8-6-27(7-9-29)24-37-15-12-30-20-31(21-34-32(30)37)28-10-13-35(14-11-28)22-25-2-4-26(5-3-25)23-36-16-18-40-19-17-36/h2-9,12,15,20-21,28H,10-11,13-14,16-19,22-24H2,1H3
InChIKeyTWAZOETYMBUYEA-UHFFFAOYSA-N
XLogP5.08
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[5-(1-benzylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148356
methyl 4-[[5-(oxan-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148276
methyl 4-[[5-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148340
methyl 4-[[5-[1-(2,3-dihydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 118148440
4-[[5-(1-ethylpiperidin-4-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122600515
[4-[1-[[4-[hydroxy-(hydroxyamino)methyl]phenyl]methyl]pyrrolo[2,3-b]pyridin-5-yl]piperidin-1-yl]-[3-(morpholin-4-ylmethyl)phenyl]methanone
CID 129128675
N-hydroxy-4-[[5-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584619
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
N-hydroxy-4-[[5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 122584731
methyl 4-[[4-[1-[(3-fluorophenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 122584848
N-ethenyl-4-[[5-[1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]aniline
CID 144859694
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate (CID 122584677) is methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2ccc3cc(C4CCN(Cc5ccc(CN6CCOCC6)cc5)CC4)cnc32)cc1.
What is the InChIKey of methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
The InChIKey is TWAZOETYMBUYEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N4O3/c1-39-33(38)29-8-6-27(7-9-29)24-37-15-12-30-20-31(21-34-32(30)37)28-10-13-35(14-11-28)22-25-2-4-26(5-3-25)23-36-16-18-40-19-17-36/h2-9,12,15,20-21,28H,10-11,13-14,16-19,22-24H2,1H3.
What are the key properties of methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate?
methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate has a molecular weight of 538.69 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate is sourced from PubChem (CID 122584677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).