N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

C19H25N3O3 — CID 56860437

IUPACN-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)cc1
InChIInChI=1S/C19H25N3O3/c1-11(2)8-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyPLBZUORRBIKRGG-XHSDSOJGSA-N
MW343.43 g/mol
LogP1.24
Rot. Bonds4

About N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide

N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide (PubChem CID 56860437) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
PubChem CID56860437
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)cc1
InChIInChI=1S/C19H25N3O3/c1-11(2)8-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyPLBZUORRBIKRGG-XHSDSOJGSA-N
XLogP1.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
The IUPAC name of N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide (CID 56860437) is N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide is Cc1ccc(C(=O)N[C@H]2C[C@H]3C(=O)N[C@H](CC(C)C)C(=O)N3C2)cc1.
What is the InChIKey of N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
The InChIKey is PLBZUORRBIKRGG-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-11(2)8-15-19(25)22-10-14(9-16(22)18(24)21-15)20-17(23)13-6-4-12(3)5-7-13/h4-7,11,14-16H,8-10H2,1-3H3,(H,20,23)(H,21,24)/t14-,15+,16-/m0/s1.
What are the key properties of N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide?
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide has a molecular weight of 343.43 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide is sourced from PubChem (CID 56860437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).