1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

C25H32N4O3 — CID 95854900

IUPAC1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1OCCN(C)Cc1c([C@@H]2CCCN(C(C)=O)C2)[nH]c2ncccc12
InChIInChI=1S/C25H32N4O3/c1-18(30)29-13-7-8-19(16-29)24-21(20-9-6-12-26-25(20)27-24)17-28(2)14-15-32-23-11-5-4-10-22(23)31-3/h4-6,9-12,19H,7-8,13-17H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyTWICYWGBKGLKST-LJQANCHMSA-N
MW436.56 g/mol
LogP3.81
Rot. Bonds8

About 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone

1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (PubChem CID 95854900) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
PubChem CID95854900
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
SMILESCOc1ccccc1OCCN(C)Cc1c([C@@H]2CCCN(C(C)=O)C2)[nH]c2ncccc12
InChIInChI=1S/C25H32N4O3/c1-18(30)29-13-7-8-19(16-29)24-21(20-9-6-12-26-25(20)27-24)17-28(2)14-15-32-23-11-5-4-10-22(23)31-3/h4-6,9-12,19H,7-8,13-17H2,1-3H3,(H,26,27)/t19-/m1/s1
InChIKeyTWICYWGBKGLKST-LJQANCHMSA-N
XLogP3.81
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[3-[[methyl-[(2S)-2-phenylpropyl]amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 124817903
1-[(3R)-3-[3-[[benzyl(methyl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]propan-1-one
CID 92585194
1-[3-[3-(1,4-oxazepan-4-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone
CID 110235220
[4-[(2-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 95853360
1-[(3R)-3-[3-(2-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821902
2-(3,4-dimethoxyphenyl)-N-methyl-N-[[2-[(2R)-oxolan-2-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
CID 92607506
N-[(2-cyclopentyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-ethylethanamine
CID 95853015
3-(2-methoxyphenoxy)-1-[(3S)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124574968
(1S)-N-[(2-cyclopropyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-1-(4-methoxyphenyl)-N-methylethanamine
CID 95853021
1-[(3R)-3-aminopiperidin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 124593466
2-(2-methoxyphenyl)-1-[3-(1H-pyrrolo[3,2-b]pyridin-2-yl)piperidin-1-yl]ethanone
CID 110236396
(2-methoxyphenyl)-[3-(1-methylpyrazolo[3,4-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 110237545

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone (CID 95854900) is 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is COc1ccccc1OCCN(C)Cc1c([C@@H]2CCCN(C(C)=O)C2)[nH]c2ncccc12.
What is the InChIKey of 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is TWICYWGBKGLKST-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-18(30)29-13-7-8-19(16-29)24-21(20-9-6-12-26-25(20)27-24)17-28(2)14-15-32-23-11-5-4-10-22(23)31-3/h4-6,9-12,19H,7-8,13-17H2,1-3H3,(H,26,27)/t19-/m1/s1.
What are the key properties of 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone?
1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 436.56 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[3-[[2-(2-methoxyphenoxy)ethyl-methylamino]methyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 95854900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).