(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one

C23H25N3O3 — CID 101447196

IUPAC(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
SMILESCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCO[C@@]23c2ccccc2)CC1
InChIInChI=1S/C23H25N3O3/c1-24-11-13-25(14-12-24)22(28)20-18-9-5-6-10-19(18)21(27)26-15-16-29-23(20,26)17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/t20-,23+/m1/s1
InChIKeySNBSHNMCMRCDGR-OFNKIYASSA-N
MW391.47 g/mol
LogP1.88
Rot. Bonds2

About (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one

(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one (PubChem CID 101447196) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one.

Molecular Properties

Compound Name(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
PubChem CID101447196
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
SMILESCN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCO[C@@]23c2ccccc2)CC1
InChIInChI=1S/C23H25N3O3/c1-24-11-13-25(14-12-24)22(28)20-18-9-5-6-10-19(18)21(27)26-15-16-29-23(20,26)17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/t20-,23+/m1/s1
InChIKeySNBSHNMCMRCDGR-OFNKIYASSA-N
XLogP1.88
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(10S,10aS)-10a-benzyl-10-(4-phenylpiperazine-1-carbonyl)-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one
CID 101447216
(4R)-4-(morpholine-4-carbonyl)-2-phenylspiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 51721184
(4R)-2-[(2R)-butan-2-yl]-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclopentane]-1-one
CID 95388684
(3S,4R)-2,3-dimethyl-1-oxo-3-phenyl-4H-isoquinoline-4-carboxylic acid
CID 101416255
(4R)-4-(azepane-1-carbonyl)-2-(2-methoxyethyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 29131120
2-(2-methoxyethyl)-4-(pyrrolidine-1-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 71753535
2,3-dihydro-1H-isoindol-1-yl-(4-methylpiperazin-1-yl)methanone
CID 115104650
2-cyclopropyl-1'-methyl-1-oxospiro[4H-isoquinoline-3,4'-piperidine]-4-carboxylic acid
CID 110457653
ethyl 4-[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]piperazine-1-carboxylate
CID 97264449
(4S)-2-(2-fluorophenyl)-4-(morpholine-4-carbonyl)spiro[4H-isoquinoline-3,1'-cyclohexane]-1-one
CID 51720472
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-2-methyl-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22548975
2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 86767718

Frequently Asked Questions

What is the IUPAC name of (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
The IUPAC name of (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one (CID 101447196) is (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one.
What is the SMILES notation for (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
The canonical SMILES for (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one is CN1CCN(C(=O)[C@H]2c3ccccc3C(=O)N3CCO[C@@]23c2ccccc2)CC1.
What is the InChIKey of (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
The InChIKey is SNBSHNMCMRCDGR-OFNKIYASSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-24-11-13-25(14-12-24)22(28)20-18-9-5-6-10-19(18)21(27)26-15-16-29-23(20,26)17-7-3-2-4-8-17/h2-10,20H,11-16H2,1H3/t20-,23+/m1/s1.
What are the key properties of (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one?
(10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one has a molecular weight of 391.47 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,10aR)-10-(4-methylpiperazine-1-carbonyl)-10a-phenyl-3,10-dihydro-2H-[1,3]oxazolo[3,2-b]isoquinolin-5-one is sourced from PubChem (CID 101447196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).