N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide

C19H27N5O3 — CID 171155793

IUPACN-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C19H27N5O3/c1-12(2)22-19(27)23-14-8-15-9-20-16(18(26)24(15)11-14)10-21-17(25)13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,21,25)(H2,22,23,27)/t14-,15-,16-/m0/s1
InChIKeyWBTWBAPLPJNSLY-JYJNAYRXSA-N
MW373.46 g/mol
LogP0.07
Rot. Bonds5

About N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide

N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide (PubChem CID 171155793) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
PubChem CID171155793
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC NameN-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1
InChIInChI=1S/C19H27N5O3/c1-12(2)22-19(27)23-14-8-15-9-20-16(18(26)24(15)11-14)10-21-17(25)13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,21,25)(H2,22,23,27)/t14-,15-,16-/m0/s1
InChIKeyWBTWBAPLPJNSLY-JYJNAYRXSA-N
XLogP0.07
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(3S,7S,8aS)-2-[(2-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155781
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155768
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-2-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155792
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide
CID 171155782
N-[[(3S,7S,8aS)-2-[(4-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155588
N-[[(3S,7S,8aS)-2-(cyclopropylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155602
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(pyridin-4-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155574
N-[[(3S,7S,8aS)-2-(2-methylpropyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155622
N-[[(3S,7S,8aS)-2-[(3-fluorophenyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155589
N-[[(3S,7S,8aS)-2-[(3-fluoro-2-pyridinyl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155594
N-[[(3S,7S,8aS)-2-(cyclohexylmethyl)-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155601
1-(1-benzoylpyrrolidin-3-yl)-3-propan-2-ylurea
CID 53016498

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide (CID 171155793) is N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide is CC(C)NC(=O)N[C@H]1C[C@H]2CN[C@@H](CNC(=O)c3ccccc3)C(=O)N2C1.
What is the InChIKey of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
The InChIKey is WBTWBAPLPJNSLY-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H27N5O3/c1-12(2)22-19(27)23-14-8-15-9-20-16(18(26)24(15)11-14)10-21-17(25)13-6-4-3-5-7-13/h3-7,12,14-16,20H,8-11H2,1-2H3,(H,21,25)(H2,22,23,27)/t14-,15-,16-/m0/s1.
What are the key properties of N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide?
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide has a molecular weight of 373.46 g/mol, XLogP of 0.07, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2,3,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-3-yl]methyl]benzamide is sourced from PubChem (CID 171155793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).