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

C25H23N5O3S — CID 56669677

IUPAC(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20-21H,10-11,13-14H2,(H,27,32)/t18-,20+,21+/m1/s1
InChIKeyLETJYZXNYCRDPZ-GIVPXCGWSA-N
MW473.56 g/mol
LogP3.85
Rot. Bonds4

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

(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (PubChem CID 56669677) has the molecular formula C25H23N5O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.

Molecular Properties

Compound Name(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
PubChem CID56669677
Molecular FormulaC25H23N5O3S
Molecular Weight473.56 g/mol
Exact Mass473.15
IUPAC Name(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
SMILESO=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20-21H,10-11,13-14H2,(H,27,32)/t18-,20+,21+/m1/s1
InChIKeyLETJYZXNYCRDPZ-GIVPXCGWSA-N
XLogP3.85
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The IUPAC name of (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide (CID 56669677) is (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide.
What is the SMILES notation for (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The canonical SMILES for (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is O=C(Nc1cccnc1-c1ccsc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
The InChIKey is LETJYZXNYCRDPZ-GIVPXCGWSA-N. The full InChI is InChI=1S/C25H23N5O3S/c31-23-21-14-28(24(32)27-19-7-4-9-26-22(19)17-8-12-34-15-17)10-11-29(21)25(33)30(23)20-13-18(20)16-5-2-1-3-6-16/h1-9,12,15,18,20-21H,10-11,13-14H2,(H,27,32)/t18-,20+,21+/m1/s1.
What are the key properties of (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide?
(8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-1,3-dioxo-2-[(1S,2R)-2-phenylcyclopropyl]-N-(2-thiophen-3-yl-3-pyridinyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide is sourced from PubChem (CID 56669677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).