(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide

C22H27N5O — CID 11703555

IUPAC(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCc2ccccc2)C[C@@H]1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C22H27N5O/c1-16-10-13-27(22(28)25-14-17-6-4-3-5-7-17)15-20(16)26(2)19-9-12-24-21-18(19)8-11-23-21/h3-9,11-12,16,20H,10,13-15H2,1-2H3,(H,23,24)(H,25,28)/t16-,20+/m1/s1
InChIKeyVQLSQXUFHBHENZ-UZLBHIALSA-N
MW377.49 g/mol
LogP3.62
Rot. Bonds4

About (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide

(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide (PubChem CID 11703555) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
PubChem CID11703555
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
SMILESC[C@@H]1CCN(C(=O)NCc2ccccc2)C[C@@H]1N(C)c1ccnc2[nH]ccc12
InChIInChI=1S/C22H27N5O/c1-16-10-13-27(22(28)25-14-17-6-4-3-5-7-17)15-20(16)26(2)19-9-12-24-21-18(19)8-11-23-21/h3-9,11-12,16,20H,10,13-15H2,1-2H3,(H,23,24)(H,25,28)/t16-,20+/m1/s1
InChIKeyVQLSQXUFHBHENZ-UZLBHIALSA-N
XLogP3.62
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 11509386
1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]butan-1-one
CID 58051593
methyl (4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxylate
CID 59659083
1-[4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 73018908
(3R,4R)-4-methyl-N-(4-methylphenyl)-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide
CID 66662880
methane;3-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile
CID 159108542
1-[(4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58051589
4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-[(4-methylsulfonylphenyl)methyl]piperidine-1-carboxamide
CID 68901754
benzyl 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 68900587
N-methyl-N-[(4R)-4-methyl-1-(pyridin-2-ylmethylsulfonyl)piperidin-3-yl]-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 59659121
2,2-dimethyl-4-[methyl-[1-[(3R,4R)-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidin-1-yl]ethenyl]amino]butanenitrile;ethane
CID 143251796
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide (CID 11703555) is (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide is C[C@@H]1CCN(C(=O)NCc2ccccc2)C[C@@H]1N(C)c1ccnc2[nH]ccc12.
What is the InChIKey of (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
The InChIKey is VQLSQXUFHBHENZ-UZLBHIALSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-10-13-27(22(28)25-14-17-6-4-3-5-7-17)15-20(16)26(2)19-9-12-24-21-18(19)8-11-23-21/h3-9,11-12,16,20H,10,13-15H2,1-2H3,(H,23,24)(H,25,28)/t16-,20+/m1/s1.
What are the key properties of (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide?
(3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-benzyl-4-methyl-3-[methyl(1H-pyrrolo[2,3-b]pyridin-4-yl)amino]piperidine-1-carboxamide is sourced from PubChem (CID 11703555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).