(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

C25H29N3O4 — CID 98200030

IUPAC(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3C(=O)N(C)[C@@]4(C)C[C@H]3c3ccccc3O4)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-25-16-20(19-9-4-5-10-21(19)32-25)22(23(29)26(25)2)24(30)28-13-11-27(12-14-28)17-7-6-8-18(15-17)31-3/h4-10,15,20,22H,11-14,16H2,1-3H3/t20-,22-,25+/m0/s1
InChIKeyUWDNVDPAGAVDFS-UWDQQESISA-N
MW435.52 g/mol
LogP2.71
Rot. Bonds3

About (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one

(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (PubChem CID 98200030) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.

Molecular Properties

Compound Name(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
PubChem CID98200030
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
SMILESCOc1cccc(N2CCN(C(=O)[C@@H]3C(=O)N(C)[C@@]4(C)C[C@H]3c3ccccc3O4)CC2)c1
InChIInChI=1S/C25H29N3O4/c1-25-16-20(19-9-4-5-10-21(19)32-25)22(23(29)26(25)2)24(30)28-13-11-27(12-14-28)17-7-6-8-18(15-17)31-3/h4-10,15,20,22H,11-14,16H2,1-3H3/t20-,22-,25+/m0/s1
InChIKeyUWDNVDPAGAVDFS-UWDQQESISA-N
XLogP2.71
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one with MolForge

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Related Compounds

(1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 50897916
methyl (1R,9R,12S)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
CID 98118641
10-[3-[4-(3-methoxyphenyl)piperazine-1-carbonyl]phenyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one
CID 20851798
9,10-dimethyl-N-(4-methylphenyl)-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 23906193
2-[4-(3-methoxyphenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 3696212
2-(1-adamantyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372321
ethyl 4-[[(1S,9S,12R)-9,10-dimethyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carbonyl]amino]benzoate
CID 98092584
[(1S)-2,2-dichloro-1-methylcyclopropyl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 41038064
(1R,9S,12S)-10-methyl-11-oxo-9-phenyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylic acid
CID 99643225
(4S)-4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 8550212
(3aR,7aS)-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9372112
3-(4-methoxyphenyl)-2-methyl-4-(4-phenylpiperazine-1-carbonyl)-3,4-dihydroisoquinolin-1-one
CID 3239042

Frequently Asked Questions

What is the IUPAC name of (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The IUPAC name of (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one (CID 98200030) is (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one.
What is the SMILES notation for (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The canonical SMILES for (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is COc1cccc(N2CCN(C(=O)[C@@H]3C(=O)N(C)[C@@]4(C)C[C@H]3c3ccccc3O4)CC2)c1.
What is the InChIKey of (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
The InChIKey is UWDNVDPAGAVDFS-UWDQQESISA-N. The full InChI is InChI=1S/C25H29N3O4/c1-25-16-20(19-9-4-5-10-21(19)32-25)22(23(29)26(25)2)24(30)28-13-11-27(12-14-28)17-7-6-8-18(15-17)31-3/h4-10,15,20,22H,11-14,16H2,1-3H3/t20-,22-,25+/m0/s1.
What are the key properties of (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one?
(1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one has a molecular weight of 435.52 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,12R)-12-[4-(3-methoxyphenyl)piperazine-1-carbonyl]-9,10-dimethyl-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-11-one is sourced from PubChem (CID 98200030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).