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

C23H39N5O3 — CID 171155601

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H39N5O3/c1-15(2)25-23(31)26-18-10-19-14-27(12-16-6-4-3-5-7-16)20(22(30)28(19)13-18)11-24-21(29)17-8-9-17/h15-20H,3-14H2,1-2H3,(H,24,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
InChIKeyKZCHGWCUECUGBZ-UFYCRDLUSA-N
MW433.60 g/mol
LogP1.45
Rot. Bonds7

About 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

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 (PubChem CID 171155601) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155601
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C23H39N5O3/c1-15(2)25-23(31)26-18-10-19-14-27(12-16-6-4-3-5-7-16)20(22(30)28(19)13-18)11-24-21(29)17-8-9-17/h15-20H,3-14H2,1-2H3,(H,24,29)(H2,25,26,31)/t18-,19-,20-/m0/s1
InChIKeyKZCHGWCUECUGBZ-UFYCRDLUSA-N
XLogP1.45
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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)-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-[(3-methylimidazol-4-yl)methyl]-4-oxo-7-(propan-2-ylcarbamoylamino)-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155592
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-(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-[(4S,8S,9aS)-2-[2-(oxan-4-yl)ethyl]-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 154812682
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-propan-2-yl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155731
N-[[(3S,7S,8aS)-7-(methanesulfonamido)-4-oxo-2-propyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-3-yl]methyl]cyclopropanecarboxamide
CID 171155757
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(CC3CCCCC3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is KZCHGWCUECUGBZ-UFYCRDLUSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-15(2)25-23(31)26-18-10-19-14-27(12-16-6-4-3-5-7-16)20(22(30)28(19)13-18)11-24-21(29)17-8-9-17/h15-20H,3-14H2,1-2H3,(H,24,29)(H2,25,26,31)/t18-,19-,20-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 433.60 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171155601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).