2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

C27H29N5O3 — CID 135349861

IUPAC2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(c3ccnc4c3ccn4Cc3ccc(C(N)=O)c(O)c3)CC2)cc1
InChIInChI=1S/C27H29N5O3/c1-35-21-5-2-19(3-6-21)17-30-12-14-31(15-13-30)24-8-10-29-27-22(24)9-11-32(27)18-20-4-7-23(26(28)34)25(33)16-20/h2-11,16,33H,12-15,17-18H2,1H3,(H2,28,34)
InChIKeyUPQPMRYHBZHKCB-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.22
Rot. Bonds7

About 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide

2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (PubChem CID 135349861) has the molecular formula C27H29N5O3 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
PubChem CID135349861
Molecular FormulaC27H29N5O3
Molecular Weight471.56 g/mol
Exact Mass471.23
IUPAC Name2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
SMILESCOc1ccc(CN2CCN(c3ccnc4c3ccn4Cc3ccc(C(N)=O)c(O)c3)CC2)cc1
InChIInChI=1S/C27H29N5O3/c1-35-21-5-2-19(3-6-21)17-30-12-14-31(15-13-30)24-8-10-29-27-22(24)9-11-32(27)18-20-4-7-23(26(28)34)25(33)16-20/h2-11,16,33H,12-15,17-18H2,1H3,(H2,28,34)
InChIKeyUPQPMRYHBZHKCB-UHFFFAOYSA-N
XLogP3.22
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-4-[[4-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148330
2-hydroxy-4-[[4-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349926
1-[4-[[4-(4-benzylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]phenyl]ethenamine
CID 144859783
4-[[4-(4-ethylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859540
4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 133313581
4-[[4-[2-(2-hydroxy-2-methylpropyl)-2,8-diazaspiro[4.5]decan-8-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 118148326
4-[[4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzaldehyde
CID 144859747
4-[[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]-N-hydroxybenzamide
CID 122584735
methyl 4-[[4-[3-[(4-ethylpiperazin-1-yl)methyl]phenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzoate
CID 123638775
2-hydroxy-4-[[6-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide
CID 135349918
1-[(4-methoxyphenyl)methyl]pyrrolo[2,3-b]pyridine-5-carbonyl chloride
CID 165343915
2-[4-[[3-(4-methoxyphenoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 141306520

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The IUPAC name of 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide (CID 135349861) is 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide.
What is the SMILES notation for 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The canonical SMILES for 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is COc1ccc(CN2CCN(c3ccnc4c3ccn4Cc3ccc(C(N)=O)c(O)c3)CC2)cc1.
What is the InChIKey of 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
The InChIKey is UPQPMRYHBZHKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O3/c1-35-21-5-2-19(3-6-21)17-30-12-14-31(15-13-30)24-8-10-29-27-22(24)9-11-32(27)18-20-4-7-23(26(28)34)25(33)16-20/h2-11,16,33H,12-15,17-18H2,1H3,(H2,28,34).
What are the key properties of 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide?
2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide has a molecular weight of 471.56 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]pyrrolo[2,3-b]pyridin-1-yl]methyl]benzamide is sourced from PubChem (CID 135349861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).