(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one

C29H29N3O3 — CID 101447216

IUPAC(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
SMILESO=C([C@H]1c2ccccc2C(=O)N2CCO[C@@]12Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c33-27-25-14-8-7-13-24(25)26(29(32(27)19-20-35-29)21-22-9-3-1-4-10-22)28(34)31-17-15-30(16-18-31)23-11-5-2-6-12-23/h1-14,26H,15-21H2/t26-,29+/m1/s1
InChIKeyHOTGKAMWSHDMCV-UHSQPCAPSA-N
MW467.57 g/mol
LogP3.54
Rot. Bonds4

About (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one

(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one (PubChem CID 101447216) has the molecular formula C29H29N3O3 and a molecular weight of 467.57 g/mol. Its IUPAC name is (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one.

Molecular Properties

Compound Name(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
PubChem CID101447216
Molecular FormulaC29H29N3O3
Molecular Weight467.57 g/mol
Exact Mass467.22
IUPAC Name(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
SMILESO=C([C@H]1c2ccccc2C(=O)N2CCO[C@@]12Cc1ccccc1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c33-27-25-14-8-7-13-24(25)26(29(32(27)19-20-35-29)21-22-9-3-1-4-10-22)28(34)31-17-15-30(16-18-31)23-11-5-2-6-12-23/h1-14,26H,15-21H2/t26-,29+/m1/s1
InChIKeyHOTGKAMWSHDMCV-UHSQPCAPSA-N
XLogP3.54
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one with MolForge

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Related Compounds

(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
CID 101447196
(4R)-4-(morpholine-4-carbonyl)-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 51721184
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042
oxan-4-yl-(4-phenylpiperazin-1-yl)methanone
CID 78802039
(4R)-2-[(2R)-butan-2-yl]-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 95388684
2-(2-methoxyethyl)-4-(4-phenylpiperazine-1-carbonyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549068
2-[[4-(4-phenylpiperazine-1-carbonyl)cyclohexyl]methyl]isoindole-1,3-dione
CID 118735748
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,2R,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98266915
(3R)-3-(1-methylindol-3-yl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3H-isoindol-1-one
CID 40964690
4-benzyl-1-phenylpiperidin-4-ol
CID 106820760
2-phenyl-1-[4-(4-phenylpiperazine-1-carbonyl)piperidin-1-yl]ethanone
CID 1331173

Frequently Asked Questions

What is the IUPAC name of (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
The IUPAC name of (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one (CID 101447216) is (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one.
What is the SMILES notation for (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
The canonical SMILES for (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one is O=C([C@H]1c2ccccc2C(=O)N2CCO[C@@]12Cc1ccccc1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
The InChIKey is HOTGKAMWSHDMCV-UHSQPCAPSA-N. The full InChI is InChI=1S/C29H29N3O3/c33-27-25-14-8-7-13-24(25)26(29(32(27)19-20-35-29)21-22-9-3-1-4-10-22)28(34)31-17-15-30(16-18-31)23-11-5-2-6-12-23/h1-14,26H,15-21H2/t26-,29+/m1/s1.
What are the key properties of (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one has a molecular weight of 467.57 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one is sourced from PubChem (CID 101447216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).