N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

C22H30N4O3 — CID 56683492

IUPACN-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESCCCCCCNC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIInChI=1S/C22H30N4O3/c1-2-3-4-8-11-23-21(28)24-12-13-25-19(15-24)20(27)26(22(25)29)18-14-17(18)16-9-6-5-7-10-16/h5-7,9-10,17-19H,2-4,8,11-15H2,1H3,(H,23,28)/t17-,18+,19?/m1/s1
InChIKeyZXGBXINOLXYNIY-YTYFACEESA-N
MW398.51 g/mol
LogP2.78
Rot. Bonds7

About N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide

N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 56683492) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID56683492
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESCCCCCCNC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1
InChIInChI=1S/C22H30N4O3/c1-2-3-4-8-11-23-21(28)24-12-13-25-19(15-24)20(27)26(22(25)29)18-14-17(18)16-9-6-5-7-10-16/h5-7,9-10,17-19H,2-4,8,11-15H2,1H3,(H,23,28)/t17-,18+,19?/m1/s1
InChIKeyZXGBXINOLXYNIY-YTYFACEESA-N
XLogP2.78
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 56683492) is N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is CCCCCCNC(=O)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)C2C1.
What is the InChIKey of N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is ZXGBXINOLXYNIY-YTYFACEESA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-3-4-8-11-23-21(28)24-12-13-25-19(15-24)20(27)26(22(25)29)18-14-17(18)16-9-6-5-7-10-16/h5-7,9-10,17-19H,2-4,8,11-15H2,1H3,(H,23,28)/t17-,18+,19?/m1/s1.
What are the key properties of N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 56683492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).