(2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

C24H25N3O3 — CID 92878805

IUPAC(2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCOc1ccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)C[C@@H]4C)CC2)cc1
InChIInChI=1S/C24H25N3O3/c1-16-14-17-4-3-5-20-22(17)27(16)15-21(23(20)28)24(29)26-12-10-25(11-13-26)18-6-8-19(30-2)9-7-18/h3-9,15-16H,10-14H2,1-2H3/t16-/m0/s1
InChIKeyHUCZNRBUYPSJHW-INIZCTEOSA-N
MW403.48 g/mol
LogP3.09
Rot. Bonds3

About (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one

(2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (PubChem CID 92878805) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.

Molecular Properties

Compound Name(2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
PubChem CID92878805
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name(2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one
SMILESCOc1ccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)C[C@@H]4C)CC2)cc1
InChIInChI=1S/C24H25N3O3/c1-16-14-17-4-3-5-20-22(17)27(16)15-21(23(20)28)24(29)26-12-10-25(11-13-26)18-6-8-19(30-2)9-7-18/h3-9,15-16H,10-14H2,1-2H3/t16-/m0/s1
InChIKeyHUCZNRBUYPSJHW-INIZCTEOSA-N
XLogP3.09
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one with MolForge

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Related Compounds

(2-methoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 937879
(2,6-dimethoxyphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 113077374
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 2948850
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1H-quinolin-2-one
CID 2102546
6-ethoxy-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-methylquinolin-4-one
CID 30134004
(2S)-N-butyl-2-methyl-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878679
(2,6-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 896999
[4-(4-methoxyphenyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 2091587
(2-chloro-3-pyridinyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159021
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211150
[3-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334086

Frequently Asked Questions

What is the IUPAC name of (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The IUPAC name of (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one (CID 92878805) is (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one.
What is the SMILES notation for (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The canonical SMILES for (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is COc1ccc(N2CCN(C(=O)c3cn4c5c(cccc5c3=O)C[C@@H]4C)CC2)cc1.
What is the InChIKey of (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
The InChIKey is HUCZNRBUYPSJHW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-14-17-4-3-5-20-22(17)27(16)15-21(23(20)28)24(29)26-12-10-25(11-13-26)18-6-8-19(30-2)9-7-18/h3-9,15-16H,10-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one?
(2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one has a molecular weight of 403.48 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-10-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-2-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraen-9-one is sourced from PubChem (CID 92878805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).