(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C20H26N4O2 — CID 56775142

IUPAC(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(CCCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H26N4O2/c1-22-11-9-21-19(22)14-24-17-12-23(13-18(17)26-15-20(24)25)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,17-18H,5,8,10,12-15H2,1H3/t17-,18+/m1/s1
InChIKeyAAVQSYRYEMIYSV-MSOLQXFVSA-N
MW354.45 g/mol
LogP1.46
Rot. Bonds6

About (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775142) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775142
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(CCCc3ccccc3)C[C@H]21
InChIInChI=1S/C20H26N4O2/c1-22-11-9-21-19(22)14-24-17-12-23(13-18(17)26-15-20(24)25)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,17-18H,5,8,10,12-15H2,1H3/t17-,18+/m1/s1
InChIKeyAAVQSYRYEMIYSV-MSOLQXFVSA-N
XLogP1.46
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-1-(4-phenyl-4-(1-(1-phenylethyl)-1H-imidazol-2-yl)piperidin-1-yl)ethanone
CID 11373068
(4aR,7aS)-4-[(4-fluorophenyl)methyl]-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775061
(4aR,7aS)-6-[(3,4-difluorophenyl)methyl]-4-[(1-methylimidazol-2-yl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775141
4-[(1-isopropyl-1H-imidazol-2-yl)methyl]-2-(2-phenylethyl)morpholine
CID 56879064
3-ethyl-N-[[1-(2-phenylethyl)imidazol-2-yl]methyl]morpholine-4-carboxamide
CID 71859642
4-benzyl-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-oxomorpholine-3-carboxamide
CID 71877755
N-[[(6S)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]-2-phenylacetamide
CID 75367225
N-[(3R,3aR,7aR)-1-[(4-fluorophenyl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide
CID 97379091
4-Benzyl-9-[(1-methylimidazol-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
CID 97451127
(4aR,7aR)-6-[(1-methylimidazol-2-yl)methyl]-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97508908
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-[(4-methylsulfonylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775154
(4aR,7aS)-4-benzyl-6-(1H-imidazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56774993

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775142) is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(CCCc3ccccc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is AAVQSYRYEMIYSV-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-22-11-9-21-19(22)14-24-17-12-23(13-18(17)26-15-20(24)25)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,17-18H,5,8,10,12-15H2,1H3/t17-,18+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 354.45 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(3-phenylpropyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).