N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide

C19H29N5O4S — CID 171155685

IUPACN-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccccn1
InChIInChI=1S/C19H29N5O4S/c1-13(2)18(25)21-9-17-19(26)24-11-15(22-29(3,27)28)8-16(24)12-23(17)10-14-6-4-5-7-20-14/h4-7,13,15-17,22H,8-12H2,1-3H3,(H,21,25)/t15-,16-,17-/m0/s1
InChIKeyNUMGAYROZSZCSP-ULQDDVLXSA-N
MW423.54 g/mol
LogP-0.44
Rot. Bonds7

About N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide

N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide (PubChem CID 171155685) has the molecular formula C19H29N5O4S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide
PubChem CID171155685
Molecular FormulaC19H29N5O4S
Molecular Weight423.54 g/mol
Exact Mass423.19
IUPAC NameN-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccccn1
InChIInChI=1S/C19H29N5O4S/c1-13(2)18(25)21-9-17-19(26)24-11-15(22-29(3,27)28)8-16(24)12-23(17)10-14-6-4-5-7-20-14/h4-7,13,15-17,22H,8-12H2,1-3H3,(H,21,25)/t15-,16-,17-/m0/s1
InChIKeyNUMGAYROZSZCSP-ULQDDVLXSA-N
XLogP-0.44
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide with MolForge

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Related Compounds

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CID 57392503
1-[(diisobutylamino)sulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
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N-{(2S)-3-methyl-1-oxo-1-[(pyridin-2-ylmethyl)amino]butan-2-yl}-1-(phenylsulfonyl)piperidine-4-carboxamide
CID 17585341
N-{(2S)-1-oxo-1-[(pyridin-2-ylmethyl)amino]propan-2-yl}-1-(phenylsulfonyl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide (CID 171155685) is N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1Cc1ccccn1.
What is the InChIKey of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is NUMGAYROZSZCSP-ULQDDVLXSA-N. The full InChI is InChI=1S/C19H29N5O4S/c1-13(2)18(25)21-9-17-19(26)24-11-15(22-29(3,27)28)8-16(24)12-23(17)10-14-6-4-5-7-20-14/h4-7,13,15-17,22H,8-12H2,1-3H3,(H,21,25)/t15-,16-,17-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide?
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 423.54 g/mol, XLogP of -0.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 171155685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).