ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

C23H28N4O2 — CID 67278401

IUPACethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C23H28N4O2/c1-3-29-23(28)19-13-25-22-18(9-11-24-22)21(19)26-20-15-27(12-10-16(20)2)14-17-7-5-4-6-8-17/h4-9,11,13,16,20H,3,10,12,14-15H2,1-2H3,(H2,24,25,26)/t16-,20+/m1/s1
InChIKeyZZCUEYYNIBWNIQ-UZLBHIALSA-N
MW392.50 g/mol
LogP4.06
Rot. Bonds6

About ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate

ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67278401) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
PubChem CID67278401
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Nameethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C
InChIInChI=1S/C23H28N4O2/c1-3-29-23(28)19-13-25-22-18(9-11-24-22)21(19)26-20-15-27(12-10-16(20)2)14-17-7-5-4-6-8-17/h4-9,11,13,16,20H,3,10,12,14-15H2,1-2H3,(H2,24,25,26)/t16-,20+/m1/s1
InChIKeyZZCUEYYNIBWNIQ-UZLBHIALSA-N
XLogP4.06
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate (CID 67278401) is ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2[nH]ccc2c1N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.
What is the InChIKey of ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
The InChIKey is ZZCUEYYNIBWNIQ-UZLBHIALSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-3-29-23(28)19-13-25-22-18(9-11-24-22)21(19)26-20-15-27(12-10-16(20)2)14-17-7-5-4-6-8-17/h4-9,11,13,16,20H,3,10,12,14-15H2,1-2H3,(H2,24,25,26)/t16-,20+/m1/s1.
What are the key properties of ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate?
ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67278401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).