2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone

C23H28N4O2 — CID 70216652

IUPAC2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)C/C2=C/Cc3cc(-c4cnc(N)nc4)ccc3OCC2)CC1
InChIInChI=1S/C23H28N4O2/c1-16-6-9-27(10-7-16)22(28)12-17-2-3-19-13-18(4-5-21(19)29-11-8-17)20-14-25-23(24)26-15-20/h2,4-5,13-16H,3,6-12H2,1H3,(H2,24,25,26)/b17-2+
InChIKeyDHGPEACFYJMRSG-LAZPYJJCSA-N
MW392.50 g/mol
LogP3.63
Rot. Bonds3

About 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 70216652) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID70216652
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)C/C2=C/Cc3cc(-c4cnc(N)nc4)ccc3OCC2)CC1
InChIInChI=1S/C23H28N4O2/c1-16-6-9-27(10-7-16)22(28)12-17-2-3-19-13-18(4-5-21(19)29-11-8-17)20-14-25-23(24)26-15-20/h2,4-5,13-16H,3,6-12H2,1H3,(H2,24,25,26)/b17-2+
InChIKeyDHGPEACFYJMRSG-LAZPYJJCSA-N
XLogP3.63
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-[2-(trifluoromethyl)piperidin-1-yl]ethanone
CID 70210017
1-(2-benzylpyrrolidin-1-yl)-2-[(4E)-8-(2-methyl-3H-benzimidazol-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]ethanone
CID 70215135
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-1-(4-methylpiperidin-1-yl)ethanone
CID 171323939
[7-(2-aminopyrimidin-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-(3-fluoro-2-methyl-4-methylsulfonylphenyl)methanone
CID 59604806
1-[4-[4-(2-aminopyrimidin-5-yl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-phenylethanone
CID 92618153
2-(3,4-dihydro-2H-chromen-6-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110771158
2-(5-amino-2-pyridinyl)-1-(4-methylazepan-1-yl)ethanone
CID 107338827
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 110801124
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108942842
2-[4-(1,3-benzodioxol-5-yl)-2-[[(3S)-3-methylpiperidin-1-yl]methyl]phenoxy]-1-(4-methylpiperidin-1-yl)ethanone
CID 42499454
4-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylaniline
CID 81287575
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113178396

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 70216652) is 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)C/C2=C/Cc3cc(-c4cnc(N)nc4)ccc3OCC2)CC1.
What is the InChIKey of 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is DHGPEACFYJMRSG-LAZPYJJCSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-16-6-9-27(10-7-16)22(28)12-17-2-3-19-13-18(4-5-21(19)29-11-8-17)20-14-25-23(24)26-15-20/h2,4-5,13-16H,3,6-12H2,1H3,(H2,24,25,26)/b17-2+.
What are the key properties of 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 392.50 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E)-8-(2-aminopyrimidin-5-yl)-3,6-dihydro-2H-1-benzoxocin-4-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 70216652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).