N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide

C22H23ClN4O4 — CID 56857038

IUPACN-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccnc3Oc3ccc(Cl)cc3)CN2C1=O
InChIInChI=1S/C22H23ClN4O4/c1-2-4-17-22(30)27-12-14(11-18(27)20(29)26-17)25-19(28)16-5-3-10-24-21(16)31-15-8-6-13(23)7-9-15/h3,5-10,14,17-18H,2,4,11-12H2,1H3,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
InChIKeyXEJNKEOOGKYERG-WBAXXEDZSA-N
MW442.90 g/mol
LogP2.53
Rot. Bonds6

About N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide

N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide (PubChem CID 56857038) has the molecular formula C22H23ClN4O4 and a molecular weight of 442.90 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
PubChem CID56857038
Molecular FormulaC22H23ClN4O4
Molecular Weight442.90 g/mol
Exact Mass442.14
IUPAC NameN-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccnc3Oc3ccc(Cl)cc3)CN2C1=O
InChIInChI=1S/C22H23ClN4O4/c1-2-4-17-22(30)27-12-14(11-18(27)20(29)26-17)25-19(28)16-5-3-10-24-21(16)31-15-8-6-13(23)7-9-15/h3,5-10,14,17-18H,2,4,11-12H2,1H3,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
InChIKeyXEJNKEOOGKYERG-WBAXXEDZSA-N
XLogP2.53
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.90
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide (CID 56857038) is N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide is CCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccnc3Oc3ccc(Cl)cc3)CN2C1=O.
What is the InChIKey of N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide?
The InChIKey is XEJNKEOOGKYERG-WBAXXEDZSA-N. The full InChI is InChI=1S/C22H23ClN4O4/c1-2-4-17-22(30)27-12-14(11-18(27)20(29)26-17)25-19(28)16-5-3-10-24-21(16)31-15-8-6-13(23)7-9-15/h3,5-10,14,17-18H,2,4,11-12H2,1H3,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide?
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide has a molecular weight of 442.90 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-(4-chlorophenoxy)pyridine-3-carboxamide is sourced from PubChem (CID 56857038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).