benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate

C25H28N6O3 — CID 169078029

IUPACbenzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C[C@@H](N2CC[C@@H](NC(=O)OCc3ccccc3)C2=O)CN(c2ccnc3nccnc23)C1
InChIInChI=1S/C25H28N6O3/c1-17-13-19(15-30(14-17)21-7-9-27-23-22(21)26-10-11-28-23)31-12-8-20(24(31)32)29-25(33)34-16-18-5-3-2-4-6-18/h2-7,9-11,17,19-20H,8,12-16H2,1H3,(H,29,33)/t17-,19-,20-/m1/s1
InChIKeyMBLJCECAJFKOCX-MISYRCLQSA-N
MW460.54 g/mol
LogP2.77
Rot. Bonds5

About benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate

benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 169078029) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID169078029
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Namebenzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESC[C@@H]1C[C@@H](N2CC[C@@H](NC(=O)OCc3ccccc3)C2=O)CN(c2ccnc3nccnc23)C1
InChIInChI=1S/C25H28N6O3/c1-17-13-19(15-30(14-17)21-7-9-27-23-22(21)26-10-11-28-23)31-12-8-20(24(31)32)29-25(33)34-16-18-5-3-2-4-6-18/h2-7,9-11,17,19-20H,8,12-16H2,1H3,(H,29,33)/t17-,19-,20-/m1/s1
InChIKeyMBLJCECAJFKOCX-MISYRCLQSA-N
XLogP2.77
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

trans-(1R,5R)-5-[methyl(propan-2-yl)amino]-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 59205139
(1R,2S,5R)-5-[methyl(propan-2-yl)amino]-2-[2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexane-1-carboxylic acid
CID 67534291
benzyl N-[(3S)-1-[(1S,2S,4R)-4-hydroxy-2-propan-2-ylcyclohexyl]-2-oxopyrrolidin-3-yl]carbamate
CID 86596869
[(1R,3R,4S)-3-amino-4-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566432
[(1R,2S,5R)-5-amino-2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]cyclohexyl]carbamic acid
CID 68566396
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
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CID 78099211
benzyl N-(1-cyclopropyl-5-methylpiperidin-3-yl)carbamate
CID 112545058
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
benzyl N-(5-oxo-2,3,4,7,8,9,10,10a-octahydropyrido[2,1-b][1,3]thiazepin-4-yl)carbamate
CID 77475000
2-[(3S,5S)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-1-(1-methylpyrrolidin-2-yl)ethanone
CID 146852678

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 169078029) is benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate is C[C@@H]1C[C@@H](N2CC[C@@H](NC(=O)OCc3ccccc3)C2=O)CN(c2ccnc3nccnc23)C1.
What is the InChIKey of benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is MBLJCECAJFKOCX-MISYRCLQSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-17-13-19(15-30(14-17)21-7-9-27-23-22(21)26-10-11-28-23)31-12-8-20(24(31)32)29-25(33)34-16-18-5-3-2-4-6-18/h2-7,9-11,17,19-20H,8,12-16H2,1H3,(H,29,33)/t17-,19-,20-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate?
benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 460.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[(3R,5R)-5-methyl-1-pyrido[2,3-b]pyrazin-8-ylpiperidin-3-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 169078029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).