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

C22H32N6O3 — CID 171155574

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccncc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C22H32N6O3/c1-14(2)25-22(31)26-17-9-18-13-27(11-15-5-7-23-8-6-15)19(21(30)28(18)12-17)10-24-20(29)16-3-4-16/h5-8,14,16-19H,3-4,9-13H2,1-2H3,(H,24,29)(H2,25,26,31)/t17-,18-,19-/m0/s1
InChIKeyQWBGKPVBBITPAA-FHWLQOOXSA-N
MW428.54 g/mol
LogP0.47
Rot. Bonds7

About 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

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 (PubChem CID 171155574) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155574
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccncc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C22H32N6O3/c1-14(2)25-22(31)26-17-9-18-13-27(11-15-5-7-23-8-6-15)19(21(30)28(18)12-17)10-24-20(29)16-3-4-16/h5-8,14,16-19H,3-4,9-13H2,1-2H3,(H,24,29)(H2,25,26,31)/t17-,18-,19-/m0/s1
InChIKeyQWBGKPVBBITPAA-FHWLQOOXSA-N
XLogP0.47
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[(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-(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)-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
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)-7-acetamido-2-[(3-chloro-4-fluorophenyl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155556
N-[[(3S,7S,8aS)-4-oxo-7-(propan-2-ylcarbamoylamino)-2-(thiophen-3-ylmethyl)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]-2-methoxyacetamide
CID 171155630
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)-7-acetamido-2-[(3-methylimidazol-4-yl)methyl]-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155555
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-[(4S,8S,9aS)-2-[(3-methyl-2-pyridinyl)methyl]-5-oxo-8-(propan-2-ylcarbamoylamino)-3,4,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-4-yl]cyclopropanecarboxamide
CID 154812686

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3ccncc3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is QWBGKPVBBITPAA-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-14(2)25-22(31)26-17-9-18-13-27(11-15-5-7-23-8-6-15)19(21(30)28(18)12-17)10-24-20(29)16-3-4-16/h5-8,14,16-19H,3-4,9-13H2,1-2H3,(H,24,29)(H2,25,26,31)/t17-,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 428.54 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171155574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).