(7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

C21H25N5O4 — CID 100612064

IUPAC(7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc[nH]4)C3)C2=O)cc1
InChIInChI=1S/C21H25N5O4/c1-30-17-4-2-14(3-5-17)8-25-19(28)18-6-16(27)10-26(18)21(20(25)29)11-24(12-21)9-15-7-22-13-23-15/h2-5,7,13,16,18,27H,6,8-12H2,1H3,(H,22,23)/t16-,18+/m1/s1
InChIKeyGCQDFZXVUZYSFD-AEFFLSMTSA-N
MW411.46 g/mol
LogP-0.02
Rot. Bonds5

About (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione

(7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (PubChem CID 100612064) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.

Molecular Properties

Compound Name(7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
PubChem CID100612064
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione
SMILESCOc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc[nH]4)C3)C2=O)cc1
InChIInChI=1S/C21H25N5O4/c1-30-17-4-2-14(3-5-17)8-25-19(28)18-6-16(27)10-26(18)21(20(25)29)11-24(12-21)9-15-7-22-13-23-15/h2-5,7,13,16,18,27H,6,8-12H2,1H3,(H,22,23)/t16-,18+/m1/s1
InChIKeyGCQDFZXVUZYSFD-AEFFLSMTSA-N
XLogP-0.02
TPSA102.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The IUPAC name of (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione (CID 100612064) is (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione.
What is the SMILES notation for (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The canonical SMILES for (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is COc1ccc(CN2C(=O)[C@@H]3C[C@@H](O)CN3C3(CN(Cc4cnc[nH]4)C3)C2=O)cc1.
What is the InChIKey of (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
The InChIKey is GCQDFZXVUZYSFD-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-30-17-4-2-14(3-5-17)8-25-19(28)18-6-16(27)10-26(18)21(20(25)29)11-24(12-21)9-15-7-22-13-23-15/h2-5,7,13,16,18,27H,6,8-12H2,1H3,(H,22,23)/t16-,18+/m1/s1.
What are the key properties of (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione?
(7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione has a molecular weight of 411.46 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-hydroxy-1'-(1H-imidazol-5-ylmethyl)-2-[(4-methoxyphenyl)methyl]spiro[6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-4,3'-azetidine]-1,3-dione is sourced from PubChem (CID 100612064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).