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

C21H33N7O3 — CID 171155592

IUPACN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C21H33N7O3/c1-13(2)24-21(31)25-15-6-16-10-27(11-17-7-22-12-26(17)3)18(20(30)28(16)9-15)8-23-19(29)14-4-5-14/h7,12-16,18H,4-6,8-11H2,1-3H3,(H,23,29)(H2,24,25,31)/t15-,16-,18-/m0/s1
InChIKeyFLALQTIQLLOXGW-BQFCYCMXSA-N
MW431.54 g/mol
LogP-0.19
Rot. Bonds7

About 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

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 (PubChem CID 171155592) has the molecular formula C21H33N7O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID171155592
Molecular FormulaC21H33N7O3
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC NameN-[[(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
SMILESCC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)[C@@H](CNC(=O)C3CC3)C(=O)N2C1
InChIInChI=1S/C21H33N7O3/c1-13(2)24-21(31)25-15-6-16-10-27(11-17-7-22-12-26(17)3)18(20(30)28(16)9-15)8-23-19(29)14-4-5-14/h7,12-16,18H,4-6,8-11H2,1-3H3,(H,23,29)(H2,24,25,31)/t15-,16-,18-/m0/s1
InChIKeyFLALQTIQLLOXGW-BQFCYCMXSA-N
XLogP-0.19
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)NC(=O)N[C@H]1C[C@H]2CN(Cc3cncn3C)[C@@H](CNC(=O)C3CC3)C(=O)N2C1.
What is the InChIKey of 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?
The InChIKey is FLALQTIQLLOXGW-BQFCYCMXSA-N. The full InChI is InChI=1S/C21H33N7O3/c1-13(2)24-21(31)25-15-6-16-10-27(11-17-7-22-12-26(17)3)18(20(30)28(16)9-15)8-23-19(29)14-4-5-14/h7,12-16,18H,4-6,8-11H2,1-3H3,(H,23,29)(H2,24,25,31)/t15-,16-,18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 431.54 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171155592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).